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 | |
|---|---|---|---|---|
| ▸ | HDAC8 known ✓ | Q9BY41 | 1/20 | 0.39 |
| ▸ | ADORA2A known ✓ | P29274 | 1/20 | 0.39 |
| ▸ | MEN1 known ✓ | O00255 | 2/20 | 0.35 |
| ▸ | ROCK1 known ✓ | Q13464 | 1/20 | 0.34 |
| ▸ | HDAC6 known ✓ | Q9UBN7 | 1/20 | 0.33 |
| ▸ | HSP90AA1 | P07900 | 5/20 | 0.92 |
| ▸ | NOS3 | P29474 | 2/20 | 0.45 |
| ▸ | NOS1 | P29475 | 2/20 | 0.45 |
| ▸ | NOS2 | P35228 | 2/20 | 0.45 |
| ▸ | PI4KA | P42356 | 1/20 | 0.45 |
| ▸ | PI4K2B | Q8TCG2 | 1/20 | 0.45 |
| ▸ | PI4K2A | Q9BTU6 | 1/20 | 0.45 |
| ▸ | PI4KB | Q9UBF8 | 1/20 | 0.45 |
| ▸ | GRM4 | Q14833 | 3/20 | 0.39 |
| ▸ | KDM4E | B2RXH2 | 4/20 | 0.39 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.39 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.39 |
| ▸ | AURKA | O14965 | 1/20 | 0.39 |
| ▸ | PRKACA | P17612 | 1/20 | 0.39 |
| ▸ | LMNA | P02545 | 2/20 | 0.35 |
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 | |
|---|---|---|---|---|
| Water SCHEMBL27335875 | 1.00 | — | — | |
| Hydrochloric Acid SCHEMBL28029382 | 0.96 | HSP90AA1 (0.86) | HSP90AA1NOS3NOS1NOS2PI4KA | |
| SCHEMBL25333076 | 0.96 | HSP90AA1 (1.00) | HSP90AA1NOS3NOS1NOS2PI4KA | |
| SCHEMBL27136 | 0.96 | — | — | |
| Hydrogen Sulfide SCHEMBL11743541 | 0.92 | HSP90AA1 (0.92) | HSP90AA1NOS3NOS1NOS2PI4KA | |
| SCHEMBL1227188 | 0.92 | — | — | |
| Hydrochloric Acid SCHEMBL2015094 | 0.92 | — | — | |
| Hydrogen Sulfide SCHEMBL11743547 | 0.92 | — | — | |
| Iodide SCHEMBL29022377 | 0.92 | — | — | |
| SCHEMBL28818033 | 0.92 | — | — |
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 9 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-105130959-B | Pyrimidine derivatives PIM kinase inhibitors and preparation method thereof and the application in pharmacy | 上海吉铠医药科技有限公司 | 2018-08-03 | — | — | CN | claimed |
| CN-105130959-A | PIM (provims integration of maloney) kinase inhibitor adopting pyrimidine derivative structure, preparation method of PIM kinase inhibitor and application of PIM kinase inhibitor to pharmacy | SHANGHAI JIKAI MEDICAL TECHNOLOGY CO LTD | 2015-12-09 | — | — | CN | claimed |
| US-20140162999-A1 | PIM KINASE INHIBITORS AND PREPARATION METHODS AND USE IN MEDICINAL MANUFACTURE THEREOF | Jikai Biosciences, Inc. (CN) | 2014-06-12 | — | — | US | claimed |
| CN-109310684-A | The combination treatment of NOTCH and CDK4/6 inhibitor for treating cancer | 伊莱利利公司 | 2019-02-05 | — | — | CN | disclosed |
| US-9981945-B2 | Pyrimidine derivatives as CFTR modulators | NuBridge BioSciences | 2018-05-29 | — | — | US | disclosed |
| US-20170101395-A1 | PYRIMIDINE DERIVATIVES AS CFTR MODULATORS | NuBridge BioSciences | 2017-04-13 | — | — | US | disclosed |
| US-9453003-B2 | Pyrimidine derivatives as PIM kinase inhibitors and preparation methods and use in medicinal manufacture thereof | Jikai Biosciences, Inc. (CN) | 2016-09-27 | — | — | US | disclosed |
| CN-105130959-A | PIM (provims integration of maloney) kinase inhibitor adopting pyrimidine derivative structure, preparation method of PIM kinase inhibitor and application of PIM kinase inhibitor to pharmacy | SHANGHAI JIKAI MEDICAL TECHNOLOGY CO LTD | 2015-12-09 | — | — | CN | disclosed |
| US-20150284373-A1 | PYRIMIDINE DERIVATIVES AS PIM KINASE INHIBITORS AND PREPARATION METHODS AND USE IN MEDICINAL MANUFACTURE THEREOF | Jikai Biosciences, Inc. | 2015-10-08 | — | — | 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 (3 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-20140162999-A1 | PIM KINASE INHIBITORS AND PREPARATION METHODS AND USE IN MEDICINAL MANUFACTURE THEREOF | PIM1, PIM2, PIM3 | HDAC8 1908/4885ADORA2A 4039/4885MEN1 1756/4885 |
| US-20170101395-A1 | PYRIMIDINE DERIVATIVES AS CFTR MODULATORS | CFTR, P2RY11, TYMS | HDAC8 4326/4885ADORA2A 619/4885MEN1 2779/4885 |
| US-20150284373-A1 | PYRIMIDINE DERIVATIVES AS PIM KINASE INHIBITORS AND PREPARATION METHODS AND USE IN MEDICINAL MANUFACTURE THEREOF | PIM1, PIM2, PIM3 | HDAC8 2811/4885ADORA2A 2169/4885MEN1 3882/4885 |
“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.