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 9)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | PDE2A | O00408 | 3/20 | 0.37 |
| ▸ | CFTR | P13569 | 5/20 | 0.36 |
| ▸ | OPRM1 | P35372 | 2/20 | 0.35 |
| ▸ | PIK3CA | P42336 | 1/20 | 0.35 |
| ▸ | PIK3CG | P48736 | 1/20 | 0.35 |
| ▸ | NPC1 | O15118 | 1/20 | 0.35 |
| ▸ | RAB9A | P51151 | 1/20 | 0.35 |
| ▸ | CTNNB1 | P35222 | 1/20 | 0.33 |
| ▸ | WNT3A | P56704 | 1/20 | 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 | |
|---|---|---|---|---|
| SCHEMBL350025 | 0.97 | PDE2A (0.39) | PDE2ACFTROPRM1PIK3CAPIK3CG | |
| SCHEMBL21820651 | 0.91 | SLC6A4 (0.37) | PDE2ACFTROPRM1PIK3CAPIK3CG | |
| SCHEMBL28409092 | 0.91 | PDE2A (0.37) | PDE2ACFTROPRM1PIK3CAPIK3CG | |
| SCHEMBL21961921 | 0.87 | PDE2A (0.36) | PDE2ACFTROPRM1PIK3CAPIK3CG | |
| SCHEMBL22099906 | 0.84 | CFTR (0.36) | PDE2ACFTRPIK3CAPIK3CGNPC1 | |
| SCHEMBL4620287 | 0.84 | CFTR (0.44) | CFTR | |
| SCHEMBL17644323 | 0.81 | PIK3CA (0.39) | PDE2ACFTRPIK3CAPIK3CGNPC1 | |
| SCHEMBL21820755 | 0.80 | PDE4A (0.37) | PDE2ACFTRPIK3CAPIK3CGNPC1 | |
| SCHEMBL21883395 | 0.79 | CFTR (0.38) | PDE2ACFTRCTNNB1WNT3A | |
| SCHEMBL13362358 | 0.74 | OPRM1 (0.38) | OPRM1 |
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 12 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-3219709-B1 | INTERMEDIATE COMPOUND OF MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS | VERTEX PHARMA (US) | 2020-03-18 | — | — | EP | disclosed |
| EP-3219709-A1 | INTERMEDIATE COMPOUND OF MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS | Vertex Pharmaceuticals Incorporated (US) | 2017-09-20 | — | — | EP | disclosed |
| EP-1716122-B1 | MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS | VERTEX PHARMA (US) | 2017-04-19 | — | — | EP | disclosed |
| US-9550761-B2 | Modulators of ATP-binding cassette transporters | VERTEX PHARMACEUTICALS INCORPORATED (US) | 2017-01-24 | — | — | US | disclosed |
| US-8541453-B2 | Modulators of ATP-binding cassette transporters | VERTEX PHARMACEUTICALS INCORPORATED (US) | 2013-09-24 | — | — | US | disclosed |
| EP-1945632-B1 | HETEROCYCLIC MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS | VERTEX PHARMA (US) | 2013-09-18 | — | — | EP | disclosed |
| US-20110306637-A1 | MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS | VERTEX PHARMACEUTICALS INCORPORATED (US) | 2011-12-15 | — | — | US | disclosed |
| US-7977322-B2 | Such as 1-Benzo[1,3]dioxol-5-yl-cyclopropanecarboxylic acid [5-(2-methoxy-pyridin-3-ylmethyl)-thiazol-2-yl]-amide 5-(2-Methoxy-pyridin-3-ylmethyl)-thiazol-2-ylamine; cystic fibrosis transmembrane conductance regulator disorders | VERTEX PHARMACEUTICALS INCORPORATED (US) | 2011-07-12 | — | — | US | disclosed |
| US-20080176899-A1 | Modulators of ATP-Binding Cassette transporters | VERTEX PHARMACEUTICALS INCORPORATED | 2008-07-24 | — | — | US | disclosed |
| EP-1716122-A1 | MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS | Vertex Pharmaceuticals Incorporated (US) | 2006-11-02 | — | — | EP | disclosed |
| US-20060052358-A1 | including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), such as N-(4,5-Diphenyl-thiazol-2-yl)-benzamide, used for treating genetic disorders; respiratory system disorders | VERTEX PHARMACEUTICALS INCORPORATED | 2006-03-09 | — | — | US | disclosed |
| WO-2005075435-A1 | MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS | VERTEX PHARMACEUTICALS INCORPORATED (US) | 2005-08-18 | — | — | WO | 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-20110306637-A1 | MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS | CFTR, ABCB1, ABCC2 | PDE2A 1690/4885CFTR 1/4885OPRM1 2033/4885 |
| US-20080176899-A1 | Modulators of ATP-Binding Cassette transporters | CFTR, ABCB1, ABCC2 | PDE2A 1690/4885CFTR 1/4885OPRM1 2033/4885 |
| US-20060052358-A1 | including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), such as N-(4,5-Diphenyl-thiazol-2-yl)-benzamide, used for treating genetic disorders; respiratory system disorders | CFTR, ABCC2, ABCC4 | PDE2A 799/4885CFTR 1/4885OPRM1 3269/4885 |
“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.