Known targets — ChEMBL curated mechanism
ABCC9ABL1ACEACHEACVR1ADORA1ADORA2AADORA2BADORA3ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3AGTR1ALOX5ATP4AATP4BBCRBTKCACNA1ACACNA1BCACNA1CCACNA1DCACNA1ECACNA1FCACNA1GCACNA1HCACNA1ICACNA1SCACNA2D1CACNA2D2CACNA2D3CACNA2D4CACNB1CACNB2CACNB3CACNB4CACNG1CACNG2CACNG3CACNG4CACNG5CACNG6CACNG7CACNG8CALCRLCFBCHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNB1CHRNDCHRNECHRNGCRBNCUL4ACXCR1CXCR2DDB1DDCDHFRDPP4DRD2DRD3DRD4EGFRERBB2ERBB4ESR1ESR2FDPSFKBP1AFLT1FLT3FLT4GARTGHSRGRIA1GRIA2GRIA3GRIA4GRIK1GRIK2GRIK3GRIK4GRIK5GRIN2AGSK3AGSK3BHDAC1HDAC10HDAC11HDAC2HDAC3HDAC4HDAC5HDAC6HDAC7HDAC8HDAC9HRH1HTR1AHTR1BHTR1DHTR1EHTR1FHTR2AHTR2BHTR2CHTR3AHTR3BHTR3CHTR3DHTR3EHTR4HTR5AHTR6HTR7IDH1IDH2IMPA1ITGA2BITGB3JAK1JAK2JAK3KCNJ11KCNK3KCNK9KDRKITMEN1METMMP1MMP13MMP7MMP8NANOD2NS5bODC1OPG057OPRD1OPRK1OPRM1PPARP1PARP2PDE3APDE3BPDE4APDE4BPDE4CPDE4DPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PKLRPPARDPPATPTGS1PTGS2RBX1ROCK1ROCK2RRM1RRM2RRM2BSCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASCNN1ASCNN1BSCNN1GSIGMAR1SLC10A2SLC5A2SLC6A2SLC6A3SLC6A4SLC9A3SYKTACR1THRATHRBTOP1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYK2TYMSVDRampCblablaT-3blaT-4blaT-5blaT-6blaUOE-1dacAdacBdacCfolAfolPftsIgyrAgyrBileSmecAmrcAmrcBmrdAparCparEpbp2pbp4pbpApbpFrplArplBrplCrplDrplErplFrplIrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmE2rpmFrpmGrpmG1rpmG2rpmG3rpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUthyAykgMykgO
The experimentally established mechanism targets of Water. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | HDAC3 known ✓ | O15379 | 2/20 | 0.64 |
| ▸ | HDAC4 known ✓ | P56524 | 2/20 | 0.64 |
| ▸ | HDAC1 known ✓ | Q13547 | 2/20 | 0.64 |
| ▸ | HDAC2 known ✓ | Q92769 | 2/20 | 0.64 |
| ▸ | HDAC8 known ✓ | Q9BY41 | 2/20 | 0.64 |
| ▸ | HDAC6 known ✓ | Q9UBN7 | 2/20 | 0.64 |
| ▸ | HDAC7 known ✓ | Q8WUI4 | 1/20 | 0.64 |
| ▸ | HDAC10 known ✓ | Q969S8 | 1/20 | 0.64 |
| ▸ | HDAC11 known ✓ | Q96DB2 | 1/20 | 0.64 |
| ▸ | HDAC9 known ✓ | Q9UKV0 | 1/20 | 0.64 |
| ▸ | HDAC5 known ✓ | Q9UQL6 | 1/20 | 0.64 |
| ▸ | ACHE known ✓ | P22303 | 1/20 | 0.57 |
| ▸ | EGFR known ✓ | P00533 | 1/20 | 0.52 |
| ▸ | MMP1 known ✓ | P03956 | 1/20 | 0.52 |
| ▸ | MEN1 known ✓ | O00255 | 2/20 | 0.52 |
| ▸ | MAPT | P10636 | 4/20 | 0.86 |
| ▸ | CYP2C9 | P11712 | 3/20 | 0.86 |
| ▸ | F3 | P13726 | 3/20 | 0.86 |
| ▸ | CYP1A2 | P05177 | 3/20 | 0.86 |
| ▸ | PLIN1 | O60240 | 2/20 | 0.86 |
Click a target to see other patent compounds predicted against it — the reverse direction, in place.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| Bicarbonate SCHEMBL29115845 | 0.95 | MAPT (0.86) | MAPTCYP2C9F3CYP1A2PLIN1 | |
| SCHEMBL509571 | 0.95 | MAPT (0.95) | MAPTCYP2C9F3CYP1A2PLIN1 | |
| SCHEMBL21879664 | 0.95 | MAPT (0.95) | MAPTCYP2C9F3CYP1A2PLIN1 | |
| SCHEMBL7512289 | 0.95 | MAPT (0.95) | MAPTCYP2C9F3CYP1A2PLIN1 | |
| SCHEMBL5111 | 0.95 | MAPT (0.95) | MAPTCYP2C9F3CYP1A2PLIN1 | |
| SCHEMBL2438441 | 0.95 | MAPT (0.95) | MAPTCYP2C9F3CYP1A2PLIN1 | |
| SCHEMBL18039478 | 0.95 | MAPT (0.95) | MAPTCYP2C9F3CYP1A2PLIN1 | |
| SCHEMBL187662 | 0.95 | MAPT (0.95) | MAPTCYP2C9F3CYP1A2PLIN1 | |
| SCHEMBL14832106 | 0.95 | MAPT (0.95) | MAPTCYP2C9F3CYP1A2PLIN1 | |
| SCHEMBL1646390 | 0.95 | MAPT (0.95) | MAPTCYP2C9F3CYP1A2PLIN1 |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 28 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-3456721-A2 | METHOD OF PRODUCING COMPOUNDS HAVING HIV INTEGRASE INHIVITORY ACTIVITY | Shionogi & Co., Ltd (JP) | 2019-03-20 | — | — | EP | disclosed |
| US-10125146-B2 | Crystalline methyl (4R,12aS)-7-(benzyloxy)-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1′,2′:4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxylate | SHIONOGI & CO., LTD. (JP) | 2018-11-13 | — | — | US | disclosed |
| US-10125147-B2 | Crystalline methyl (4R,12aS)-7-(benzyloxy)-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1′,2′:4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxylate | SHIONOGI & CO., LTD. (JP) | 2018-11-13 | — | — | US | disclosed |
| US-10000508-B2 | Crystalline dimethyl 3-(benzyloxy)-1-(2,2-dimethoxyethyl)-4-oxo-1,4-dihydropyridine-2,5-dicarboxylate | SHIONOGI & CO., LTD (JP) | 2018-06-19 | — | — | US | disclosed |
| US-9969750-B2 | Method of producing (3S,11aR)-6,8-dihalo-3-methyl-2,3,11,11a-tetrahydrooxazolo[3,2-a]pyrido[1,2-d]pyrazine-5,7-diones | SHIONOGI AND CO., LTD. (JP) | 2018-05-15 | — | — | US | disclosed |
| US-20180044351-A1 | METHODS OF PRODUCING COMPOUNDS HAVING HIV INTEGRASE INHIBITORY ACTIVITY | SHIONOGI & CO., LTD. (JP) | 2018-02-15 | — | — | US | disclosed |
| US-20180037592-A1 | METHODS OF PRODUCING COMPOUNDS HAVING HIV INTEGRASE INHIBITORY ACTIVITY | SHIONOGI & CO., LTD. (JP) | 2018-02-08 | — | — | US | disclosed |
| US-20180037593-A1 | METHODS OF PRODUCING COMPOUNDS HAVING HIV INTEGRASE INHIBITORY ACTIVITY | SHIONOGI & CO., LTD. (JP) | 2018-02-08 | — | — | US | disclosed |
| US-20180037591-A1 | METHODS OF PRODUCING COMPOUNDS HAVING HIV INTEGRASE INHIBITORY ACTIVITY | SHIONOGI & CO., LTD. (JP) | 2018-02-08 | — | — | US | disclosed |
| US-9802959-B2 | Method of producing (4R,12aS)-7,9-dihalo-4-methyl-3,4,12,12a-tetrahydro-2H-pyrido[1′,2′:4,5]pyrazino[2,1-b][1,3]oxazine-6,8-diones | SHIONOGI & CO., LTD. (JP) | 2017-10-31 | — | — | US | disclosed |
| US-9321789-B2 | Methods of producing substituted (4R,12AS)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12A-hexahydro-2H-pyrido[1′,2′:4,5]pyrazino[2,1-B][1,3]oxazine-9-carboxamides | SHINOGI & CO., LTD. (JP) | 2016-04-26 | — | — | US | disclosed |
| US-9260453-B2 | Method for producing pyrone and pyridone derivatives | SHIONOGI & CO., LTD. (JP) | 2016-02-16 | — | — | US | disclosed |
| US-20160002211-A1 | METHOD OF PRODUCING PYRONE AND PYRIDONE DERIVATIVES | SHIONOGI & CO., LTD. (JP) | 2016-01-07 | — | — | US | disclosed |
| US-20150038702-A1 | Method of producing compounds having HIV integrase inhivitory activity | SHINOGI & CO., LTD. (JP) | 2015-02-05 | — | — | US | disclosed |
| US-20150031876-A1 | METHOD FOR PRODUCING PYRONE AND PYRIDONE DERIVATIVES | SHIONOGI & CO., LTD. (JP) | 2015-01-29 | — | — | US | disclosed |
| US-8865907-B2 | Method of producing pyrone and pyridone derivatives | SHIONOGI & CO., LTD. (JP) | 2014-10-21 | — | — | US | disclosed |
| US-20140011995-A1 | Process for Preparing Compound Having HIV Integrase Inhibitory Activity | SHINOGI & CO., LTD (JP) | 2014-01-09 | — | — | US | disclosed |
| EP-2602260-A1 | PROCESS FOR PREPARING COMPOUND HAVING HIV INTEGRASE INHIBITORY ACTIVITY | Shionogi&Co., Ltd. (JP) | 2013-06-12 | — | — | EP | disclosed |
| EP-2412709-A1 | PROCESS FOR PRODUCING PYRONE AND PYRIDONE DERIVATIVES | Shionogi & Co., Ltd. (JP) | 2012-02-01 | — | — | EP | disclosed |
| US-20120022251-A1 | METHOD OF PRODUCING PYRONE AND PYRIDONE DERIVATIVES | SHIONOGI & CO., LTD. (JP) | 2012-01-26 | — | — | US | disclosed |
Patent text — is the patent's own abstract consistent with the prediction?
For each of this compound's patents that has machine-readable text (12 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.
| Patent | Title | Text reads most about | Predicted target · text-rank |
|---|---|---|---|
| US-10125146-B2 | Crystalline methyl (4R,12aS)-7-(benzyloxy)-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1′,2′:4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxylate | H1-4, CYP4Z1, H1-2 | HDAC3 1788/4885HDAC4 689/4885HDAC1 285/4885 |
| US-20150038702-A1 | Method of producing compounds having HIV integrase inhivitory activity | XDH, IMPDH1, IMPA1 | HDAC3 2486/4885HDAC4 1035/4885HDAC1 1136/4885 |
| US-20180037592-A1 | METHODS OF PRODUCING COMPOUNDS HAVING HIV INTEGRASE INHIBITORY ACTIVITY | XDH, DRD4, PYM1 | HDAC3 2448/4885HDAC4 676/4885HDAC1 1119/4885 |
| US-10125147-B2 | Crystalline methyl (4R,12aS)-7-(benzyloxy)-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1′,2′:4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxylate | PYM1, DRD4, MBD2 | HDAC3 1995/4885HDAC4 580/4885HDAC1 800/4885 |
| US-20150031876-A1 | METHOD FOR PRODUCING PYRONE AND PYRIDONE DERIVATIVES | PNPO, PDXK, CYP3A5 | HDAC3 3012/4885HDAC4 2674/4885HDAC1 4350/4885 |
| US-20120022251-A1 | METHOD OF PRODUCING PYRONE AND PYRIDONE DERIVATIVES | PNPO, PDXK, CYP3A5 | HDAC3 3077/4885HDAC4 2665/4885HDAC1 4357/4885 |
| US-20180044351-A1 | METHODS OF PRODUCING COMPOUNDS HAVING HIV INTEGRASE INHIBITORY ACTIVITY | CYP3A4, DRD4, CCND2 | HDAC3 2261/4885HDAC4 400/4885HDAC1 840/4885 |
| US-10000508-B2 | Crystalline dimethyl 3-(benzyloxy)-1-(2,2-dimethoxyethyl)-4-oxo-1,4-dihydropyridine-2,5-dicarboxylate | DPYD, ODC1, PKD1 | HDAC3 1201/4885HDAC4 1472/4885HDAC1 355/4885 |
| US-20140011995-A1 | Process for Preparing Compound Having HIV Integrase Inhibitory Activity | DRD4, XDH, CCND2 | HDAC3 3064/4885HDAC4 815/4885HDAC1 1604/4885 |
| US-20180037593-A1 | METHODS OF PRODUCING COMPOUNDS HAVING HIV INTEGRASE INHIBITORY ACTIVITY | XDH, DRD4, PYM1 | HDAC3 2448/4885HDAC4 676/4885HDAC1 1119/4885 |
| US-20160002211-A1 | METHOD OF PRODUCING PYRONE AND PYRIDONE DERIVATIVES | PNPO, PDXK, CYP3A5 | HDAC3 3077/4885HDAC4 2665/4885HDAC1 4357/4885 |
| US-20180037591-A1 | METHODS OF PRODUCING COMPOUNDS HAVING HIV INTEGRASE INHIBITORY ACTIVITY | XDH, DRD4, PYM1 | HDAC3 2448/4885HDAC4 676/4885HDAC1 1119/4885 |
“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.