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 | |
|---|---|---|---|---|
| ▸ | EGFR known ✓ | P00533 | 5/20 | 0.37 |
| ▸ | MEN1 known ✓ | O00255 | 2/20 | 0.33 |
| ▸ | ROCK2 known ✓ | O75116 | 1/20 | 0.33 |
| ▸ | ROCK1 known ✓ | Q13464 | 1/20 | 0.33 |
| ▸ | RET | P07949 | 1/20 | 0.43 |
| ▸ | PI4KA | P42356 | 1/20 | 0.43 |
| ▸ | XDH | P47989 | 1/20 | 0.43 |
| ▸ | LRRK2 | Q5S007 | 1/20 | 0.43 |
| ▸ | PI4K2B | Q8TCG2 | 1/20 | 0.43 |
| ▸ | PI4K2A | Q9BTU6 | 1/20 | 0.43 |
| ▸ | PI4KB | Q9UBF8 | 1/20 | 0.43 |
| ▸ | PDPK1 | O15530 | 1/20 | 0.39 |
| ▸ | CHEK1 | O14757 | 2/20 | 0.38 |
| ▸ | AURKA | O14965 | 1/20 | 0.38 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.34 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.34 |
| ▸ | HPGDS | O60760 | 1/20 | 0.34 |
| ▸ | RPS6KA5 | O75582 | 1/20 | 0.34 |
| ▸ | KDM4E | B2RXH2 | 2/20 | 0.33 |
| ▸ | MAPT | P10636 | 2/20 | 0.33 |
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 | |
|---|---|---|---|---|
| SCHEMBL29359980 | 0.98 | — | — | |
| SCHEMBL7772 | 0.98 | — | — | |
| SCHEMBL30612360 | 0.95 | RET (0.43) | RETPI4KAXDHLRRK2PI4K2B | |
| Hydrochloric Acid SCHEMBL310498 | 0.95 | RET (0.43) | RETPI4KAXDHLRRK2PI4K2B | |
| Hydrochloric Acid SCHEMBL311528 | 0.95 | RET (0.43) | RETPI4KAXDHLRRK2PI4K2B | |
| SCHEMBL3882735 | 0.87 | RET (0.38) | RETPI4KAXDHLRRK2PI4K2B | |
| Acetamide SCHEMBL9934182 | 0.84 | PIK3C3 (0.38) | RETPI4KAXDHLRRK2PI4K2B | |
| SCHEMBL30202633 | 0.80 | — | — | |
| SCHEMBL32668610 | 0.77 | — | — | |
| SCHEMBL30495986 | 0.77 | — | — |
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 79 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-2382204-B1 | PYRIMIDINE DERIVATIVES AS GPCR MODULATORS FOR USE IN THE TREATMENT OF OBESITY AND DIABETES | MERCK SHARP & DOHME (US) | 2018-07-11 | — | — | EP | disclosed |
| US-9409918-B2 | Bridged bicyclic piperidine derivatives and methods of use thereof | MERCK SHARP & DOHME CORP. (US) | 2016-08-09 | — | — | US | disclosed |
| EP-2503891-B1 | PYRIMIDINE ETHER DERIVATIVES AND METHODS OF USE THEREOF | MERCK SHARP & DOHME (US) | 2016-08-03 | — | — | EP | disclosed |
| EP-2493307-B1 | BRIDGED BICYCLIC PIPERIDINE DERIVATIVES AND METHODS OF USE THEREOF | MERCK SHARP & DOHME (US) | 2016-04-27 | — | — | EP | disclosed |
| US-9301929-B2 | Substituted biaryl derivatives and methods of use thereof | MERCK SHARP & DOHME CORP. (US) | 2016-04-05 | — | — | US | disclosed |
| EP-2503887-B1 | SUBSTITUTED BIARYL DERIVATIVES AND METHODS OF USE THEREOF | MERCK SHARP & DOHME (US) | 2016-01-06 | — | — | EP | disclosed |
| EP-2382203-B1 | BICYCLIC HETEROCYCLE DERIVATIVES AND METHODS OF USE THEREOF | MERCK SHARP & DOHME (US) | 2015-01-14 | — | — | EP | disclosed |
| US-8912206-B2 | Pyrimidine ether derivatives and methods of use thereof | MERCK SHARP & DOHME CORP. (US) | 2014-12-16 | — | — | US | disclosed |
| US-8907095-B2 | Bicyclic heterocycle derivatives and their use as modulators of the activity of GPR119 | MERCK SHARP & DOHME CORP. (US) | 2014-12-09 | — | — | US | disclosed |
| EP-2324036-B1 | BICYCLIC HETEROCYCLE DERIVATIVES AND METHODS OF USE THEREOF | MERCK SHARP & DOHME (US) | 2014-12-03 | — | — | EP | disclosed |
| CN-101142216-A | Process for preparing pyrazolo [3, 4-D ] pyrimidine ethers | ARENA PHARM INC (US) | 2008-03-12 | — | — | CN | disclosed |
| EP-1838713-A2 | PROCESSES FOR PREPARING PYRAZOLO[3,4-D]PYRIMIDINE ETHERS | Arena Pharmaceuticals, Inc. (US) | 2007-10-03 | — | — | EP | disclosed |
| EP-1838713-A2 | PROCESSES FOR PREPARING PYRAZOLO[3,4-D]PYRIMIDINE ETHERS | Arena Pharmaceuticals, Inc. (US) | 2007-10-03 | — | — | EP | disclosed |
| WO-2006076455-A3 | PROCESSES FOR PREPARING PYRAZOLO[3,4-D]PYRIMIDINE ETHERS | ARENA PHARM INC (US) | 2006-12-07 | — | — | WO | disclosed |
| WO-2006076455-A8 | PROCESSES FOR PREPARING PYRAZOLO[3,4-D]PYRIMIDINE ETHERS | ARENA PHARM INC (US) | 2006-11-02 | — | — | WO | disclosed |
| WO-2006076455-A2 | PROCESSES FOR PREPARING PYRAZOLO[3,4-D]PYRIMIDINE ETHERS | ARENA PHARMACEUTICALS, INC. (US) | 2006-07-20 | — | — | WO | disclosed |
| WO-2006076455-A2 | PROCESSES FOR PREPARING PYRAZOLO[3,4-D]PYRIMIDINE ETHERS | ARENA PHARMACEUTICALS, INC. (US) | 2006-07-20 | — | — | WO | disclosed |
| US-20060154940-A1 | Processes for preparing pyrazolo[3,4-d]pyrimidine ethers | ARENA PHARMACEUTICALS, INC. | 2006-07-13 | — | — | US | disclosed |
| US-20060154940-A1 | Processes for preparing pyrazolo[3,4-d]pyrimidine ethers | ARENA PHARMACEUTICALS, INC. | 2006-07-13 | — | — | US | disclosed |
| US-20060154940-A1 | Processes for preparing pyrazolo[3,4-d]pyrimidine ethers | ARENA PHARMACEUTICALS, INC. | 2006-07-13 | — | — | 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 (1 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-20060154940-A1 | Processes for preparing pyrazolo[3,4-d]pyrimidine ethers | DPYD, GCK, PC | EGFR 3974/4885MEN1 3502/4885ROCK2 4521/4885 |
“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.