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 | |
|---|---|---|---|---|
| ▸ | ESR2 known ✓ | Q92731 | 1/20 | 0.61 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.46 |
| ▸ | ADORA1 known ✓ | P30542 | 1/20 | 0.46 |
| ▸ | ALOX5 known ✓ | P09917 | 1/20 | 0.44 |
| ▸ | AHR | P35869 | 5/20 | 0.70 |
| ▸ | CYP1B1 | Q16678 | 1/20 | 0.58 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.52 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.46 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.46 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.46 |
| ▸ | KMO | O15229 | 1/20 | 0.46 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.45 |
| ▸ | ERCC5 | P28715 | 1/20 | 0.44 |
| ▸ | FEN1 | P39748 | 1/20 | 0.44 |
| ▸ | PTGES2 | Q9H7Z7 | 1/20 | 0.44 |
| ▸ | IDO1 | P14902 | 1/20 | 0.44 |
| ▸ | PTGER1 | P34995 | 1/20 | 0.43 |
| ▸ | PTGER3 | P43115 | 1/20 | 0.43 |
| ▸ | PTGER2 | P43116 | 1/20 | 0.43 |
| ▸ | LMNA | P02545 | 1/20 | 0.43 |
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 | |
|---|---|---|---|---|
| SCHEMBL29493845 | 0.97 | AHR (0.74) | AHRESR2CYP1B1CYP1A2CYP2C9 | |
| SCHEMBL1443418 | 0.97 | AHR (0.74) | AHRESR2CYP1B1CYP1A2CYP2C9 | |
| Sulfur Dioxide SCHEMBL27851594 | 0.89 | AHR (0.61) | AHRESR2CYP1B1CYP1A2CYP2C9 | |
| Boric Acid SCHEMBL30873596 | 0.89 | AHR (0.61) | AHRESR2CYP1B1CYP1A2CYP2C9 | |
| SCHEMBL27940579 | 0.87 | AHR (0.58) | AHRESR2CYP1B1CYP1A2CYP2C9 | |
| SCHEMBL8652196 | 0.87 | AHR (0.58) | AHRESR2CYP1B1CYP1A2ALOX5 | |
| Urea SCHEMBL27889450 | 0.85 | ESR2 (0.57) | AHRESR2CYP1B1CYP1A2CYP2C9 | |
| SCHEMBL137915 | 0.84 | AHR (1.00) | AHRESR2CYP1B1MEN1KMT2A | |
| SCHEMBL29769221 | 0.84 | AHR (1.00) | AHRESR2CYP1B1MEN1KMT2A | |
| SCHEMBL8652195 | 0.82 | CYP2A6 (0.71) | AHRESR2CYP1B1ADORA1PTGER1 |
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 |
|---|---|---|---|---|---|---|---|
| EP-0088585-B1 | 3-BENZOYL-2-MERCAPTOPROPIONIC ACID DERIVATIVES | TAISHO PHARMACEUTICAL CO. LTD (JP) | 1985-01-23 | — | — | EP | disclosed |
| US-4472316-A | ANTILIPEMIC AGNETS | TAISHO PHARMACEUTICAL CO., LTD. (JP) | 1984-09-18 | — | — | US | disclosed |
| EP-0088585-A1 | 3-Benzoyl-2-mercaptopropionic acid derivatives | TAISHO PHARMACEUTICAL CO. LTD (JP) | 1983-09-14 | — | — | EP | disclosed |