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 | |
|---|---|---|---|---|
| ▸ | MEN1 known ✓ | O00255 | 2/20 | 0.39 |
| ▸ | THRB known ✓ | P10828 | 1/20 | 0.33 |
| ▸ | CYP1A2 | P05177 | 5/20 | 0.44 |
| ▸ | TTR | P02766 | 2/20 | 0.43 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.39 |
| ▸ | NSD2 | O96028 | 1/20 | 0.39 |
| ▸ | POLB | P06746 | 1/20 | 0.39 |
| ▸ | IDE | P14735 | 1/20 | 0.39 |
| ▸ | DUSP3 | P51452 | 1/20 | 0.39 |
| ▸ | CCR6 | P51684 | 1/20 | 0.39 |
| ▸ | BLM | P54132 | 1/20 | 0.39 |
| ▸ | COMT | P21964 | 1/20 | 0.38 |
| ▸ | AURKA | O14965 | 1/20 | 0.38 |
| ▸ | AURKB | Q96GD4 | 1/20 | 0.38 |
| ▸ | ATIC | P31939 | 2/20 | 0.38 |
| ▸ | CTRB1 | P17538 | 1/20 | 0.37 |
| ▸ | TNNI3 | P19429 | 1/20 | 0.37 |
| ▸ | TNNT2 | P45379 | 1/20 | 0.37 |
| ▸ | TNNC1 | P63316 | 1/20 | 0.37 |
| ▸ | HKDC1 | Q2TB90 | 1/20 | 0.37 |
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 | |
|---|---|---|---|---|
| SCHEMBL1534731 | 0.98 | CYP1A2 (0.45) | CYP1A2TTRMEN1KMT2ANSD2 | |
| SCHEMBL8519973 | 0.82 | TTR (0.46) | CYP1A2TTRMEN1KMT2ANSD2 | |
| SCHEMBL28024192 | 0.79 | TTR (0.43) | CYP1A2TTRMEN1KMT2ANSD2 | |
| SCHEMBL13233369 | 0.79 | ALDH1A1 (0.49) | CYP1A2TTRMEN1KMT2APOLB | |
| SCHEMBL11523274 | 0.77 | RCE1 (0.46) | CYP1A2MEN1KMT2ANSD2ATIC | |
| SCHEMBL31091510 | 0.76 | NPC1 (0.50) | CYP1A2TTRMEN1KMT2APOLB | |
| Water SCHEMBL11321734 | 0.74 | TTR (0.46) | CYP1A2TTRMEN1KMT2ANSD2 | |
| Water SCHEMBL21625620 | 0.74 | COMT (0.54) | CYP1A2TTRMEN1KMT2ANSD2 | |
| SCHEMBL6147818 | 0.73 | TET2 (0.36) | CYP1A2MEN1KMT2ANSD2DUSP3 | |
| Water SCHEMBL242080 | 0.72 | TTR (0.72) | CYP1A2TTRMEN1KMT2ANSD2 |
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 |
|---|---|---|---|---|---|---|---|
| US-5821074-A | ANALYZING FOR LEAD | ABBOTT LABORATORIES (US) | 1998-10-13 | — | — | US | claimed |
| US-5821074-A | ANALYZING FOR LEAD | ABBOTT LABORATORIES (US) | 1998-10-13 | — | — | US | disclosed |
| EP-0861066-A1 | IMPROVED PSEUDOCATALASE COMPOSITION | STIEFEL LABORATORIES, INC. (US) | 1998-09-02 | — | — | EP | disclosed |
| WO-1997017943-A1 | IMPROVED PSEUDOCATALASE COMPOSITION | STIEFEL LABORATORIES, INC. (US) | 1997-05-22 | — | — | WO | disclosed |
| US-5618467-A | ORGANIC GLASS OF AMINO ACID SALTS | MICHIGAN BIOTECHNOLOGY INSTITUTE (US) | 1997-04-08 | — | — | US | disclosed |