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 19)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | HTR1B known ✓ | P28222 | 9/20 | 0.53 |
| ▸ | HTR1D known ✓ | P28221 | 2/20 | 0.49 |
| ▸ | SLC6A4 known ✓ | P31645 | 2/20 | 0.47 |
| ▸ | HRH1 known ✓ | P35367 | 1/20 | 0.47 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.47 |
| ▸ | KDM4E | B2RXH2 | 3/20 | 0.54 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.54 |
| ▸ | HPGD | P15428 | 2/20 | 0.54 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.54 |
| ▸ | KCNA3 | P22001 | 1/20 | 0.50 |
| ▸ | OGG1 | O15527 | 1/20 | 0.49 |
| ▸ | CTSL | P07711 | 1/20 | 0.47 |
| ▸ | CTSS | P25774 | 1/20 | 0.47 |
| ▸ | CTSK | P43235 | 1/20 | 0.47 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.47 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.47 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.47 |
| ▸ | TSHR | P16473 | 1/20 | 0.46 |
| ▸ | NR2E1 | Q9Y466 | 1/20 | 0.46 |
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 | |
|---|---|---|---|---|
| SCHEMBL6604458 | 0.98 | KDM4E (0.56) | KDM4EALDH1A1HPGDTDP1HTR1B | |
| SCHEMBL1394420 | 0.82 | HTR1B (0.58) | KDM4EALDH1A1HPGDTDP1HTR1B | |
| Water SCHEMBL21694712 | 0.81 | HPGD (0.55) | KDM4EALDH1A1HPGDTDP1HTR1B | |
| SCHEMBL7355381 | 0.80 | HTR1B (0.61) | KDM4EALDH1A1HPGDTDP1HTR1B | |
| SCHEMBL8541531 | 0.79 | HTR1B (0.55) | KDM4EALDH1A1HPGDTDP1HTR1B | |
| SCHEMBL1306417 | 0.79 | HTR1B (0.55) | KDM4EALDH1A1HPGDTDP1HTR1B | |
| SCHEMBL4371294 | 0.79 | HPGD (0.56) | KDM4EALDH1A1HPGDTDP1HTR1B | |
| SCHEMBL6447351 | 0.79 | KCNA3 (0.51) | KDM4EALDH1A1HPGDTDP1HTR1B | |
| SCHEMBL7162394 | 0.79 | HTR1B (0.62) | KDM4EALDH1A1HPGDTDP1HTR1B | |
| SCHEMBL7991108 | 0.78 | KCNA3 (0.57) | KDM4EALDH1A1KCNA3CYP1A2CYP2C19 |
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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0196184-B1 | ARYL DERIVATIVES | THE WELLCOME FOUNDATION LIMITED (GB) | 1992-09-16 | — | — | EP | disclosed |
| US-5036157-A | Hydroxamic acid derivatives, lipoxygenase and cyclooxygenase inhibitors, anticoagulants, antiinflammatory agents | BURROUGHS WELLCOME CO. | 1991-07-30 | — | — | US | disclosed |
| US-4977188-A | Hydroamic acid derivatives | BURROUGHS WELLCOME CO. (US) | 1990-12-11 | — | — | US | disclosed |
| WO-1990001929-A1 | NEW MEDICAL USE | THE WELLCOME FOUNDATION LIMITED (GB) | 1990-03-08 | — | — | WO | disclosed |
| US-4738986-A | CYCLOOXYGENASE, LIDOXYGENASE INHIBITORS | BURROUGHS WELLCOME CO. (US) | 1988-04-19 | — | — | US | disclosed |