Known targets — ChEMBL curated mechanism
ABCC8ACEADORA1ADORA2AADORA2BADORA3ALDH5A1ALOX5ALOX5APATP4AATP4BBRAFCA1CA12CA2CA4CYSLTR1DHFRDPEP1EDNRAEDNRBESR2F10FDPSFGF1GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGARTGNRHRGSC1HMGCRIMPDH1IMPDH2KCNJ11LY96NOD2NR3C1NS3NS4ANS5bP2RY1P2RY12P2RY2P2RY4P2RY6PBP2XPDE3APDE3BPDE4APDE4BPDE4CPDE4DPDK1PDK2PDK3PDK4PPARGPPATPTGIRPTGS1PTGS2RAF1RYR1RYR3SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASERPINC1SLC12A1SLC12A3SYKTHRATHRBTLR3TLR4TLR9TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYMSVKORC1XDHblablaIMP-1blaOXA-33blaOXA-58blaT-3blaT-4blaT-5blaT-6dacAdacBdacCfolAfolPfolP1ftsIfusAgaggyrAgyrBmecAmrcAmrcBmrdApbp1apbp1bpbp2pbp2apbp2bpbp3pbp4pbpApbpBpbpCpbpFpolponBrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpoArpoBrpoCrpoZrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
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 | |
|---|---|---|---|---|
| ▸ | SYK known ✓ | P43405 | 1/20 | 0.44 |
| ▸ | ABL1 | P00519 | 4/20 | 0.74 |
| ▸ | BCR | P11274 | 4/20 | 0.74 |
| ▸ | PRKCA | P17252 | 4/20 | 0.74 |
| ▸ | EGFR | P00533 | 2/20 | 0.65 |
| ▸ | SRC | P12931 | 2/20 | 0.65 |
| ▸ | PRKACA | P17612 | 2/20 | 0.65 |
| ▸ | PRKACG | P22612 | 2/20 | 0.65 |
| ▸ | PRKACB | P22694 | 2/20 | 0.65 |
| ▸ | PRKCD | Q05655 | 2/20 | 0.65 |
| ▸ | CSNK2A1 | P68400 | 1/20 | 0.63 |
| ▸ | PIK3CG | P48736 | 5/20 | 0.53 |
| ▸ | PIK3CA | P42336 | 3/20 | 0.53 |
| ▸ | PIK3CB | P42338 | 3/20 | 0.53 |
| ▸ | PDGFRB | P09619 | 1/20 | 0.52 |
| ▸ | PDGFRA | P16234 | 1/20 | 0.52 |
| ▸ | GSK3B | P49841 | 3/20 | 0.49 |
| ▸ | DKK1 | O94907 | 1/20 | 0.49 |
| ▸ | CDK2 | P24941 | 2/20 | 0.48 |
| ▸ | CCNB2 | O95067 | 1/20 | 0.48 |
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 | |
|---|---|---|---|---|
| SCHEMBL8837778 | 0.98 | ABL1 (0.77) | ABL1BCRPRKCAEGFRSRC | |
| Water SCHEMBL8837843 | 0.88 | PRKCA (0.78) | ABL1BCRPRKCAEGFRSRC | |
| SCHEMBL8837875 | 0.86 | ABL1 (0.78) | ABL1BCRPRKCAEGFRSRC | |
| SCHEMBL8837805 | 0.86 | PRKCA (0.81) | ABL1BCRPRKCAEGFRSRC | |
| SCHEMBL8837795 | 0.85 | ABL1 (0.80) | ABL1BCRPRKCAEGFRSRC | |
| SCHEMBL8837820 | 0.85 | PRKCA (1.00) | ABL1BCRPRKCAEGFRSRC | |
| SCHEMBL1269 | 0.85 | ABL1 (1.00) | ABL1BCRPRKCAEGFRSRC | |
| Water SCHEMBL8837896 | 0.85 | ABL1 (0.72) | ABL1BCRPRKCAEGFRSRC | |
| SCHEMBL8837807 | 0.84 | PRKCA (0.79) | ABL1BCRPRKCAEGFRSRC | |
| SCHEMBL8837903 | 0.84 | PRKCA (0.83) | ABL1BCRPRKCAEGFRSRC |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-5612340-A | ANTITUMOR AGENTS | CIBA-GEIGY CORPORATION (US) | 1997-03-18 | — | — | US | disclosed |
| EP-0672035-A1 | PYRIMIDINEAMINE DERIVATIVES AND PROCESSES FOR THE PREPARATION THEREOF | Novartis AG (CH) | 1995-09-20 | — | — | EP | disclosed |
| WO-1995009847-A1 | PYRIMIDINEAMINE DERIVATIVES AND PROCESSES FOR THE PREPARATION THEREOF | CIBA-GEIGY AG (CH) | 1995-04-13 | — | — | WO | disclosed |