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 | |
|---|---|---|---|---|
| ▸ | DRD4 known ✓ | P21917 | 4/20 | 0.33 |
| ▸ | KDR known ✓ | P35968 | 2/20 | 0.32 |
| ▸ | JAK2 known ✓ | O60674 | 1/20 | 0.32 |
| ▸ | GSK3A known ✓ | P49840 | 1/20 | 0.32 |
| ▸ | GSK3B known ✓ | P49841 | 1/20 | 0.32 |
| ▸ | ROCK1 known ✓ | Q13464 | 1/20 | 0.32 |
| ▸ | DRD2 known ✓ | P14416 | 2/20 | 0.31 |
| ▸ | HTR2A known ✓ | P28223 | 1/20 | 0.31 |
| ▸ | HTR2C known ✓ | P28335 | 1/20 | 0.31 |
| ▸ | HTR2B known ✓ | P41595 | 1/20 | 0.31 |
| ▸ | GRM4 | Q14833 | 7/20 | 0.36 |
| ▸ | CCNA2 | P20248 | 2/20 | 0.35 |
| ▸ | CDK2 | P24941 | 2/20 | 0.35 |
| ▸ | CCNA1 | P78396 | 2/20 | 0.35 |
| ▸ | KCNH2 | Q12809 | 2/20 | 0.33 |
| ▸ | CYP2A6 | P11509 | 1/20 | 0.33 |
| ▸ | MAOA | P21397 | 1/20 | 0.33 |
| ▸ | MAOB | P27338 | 1/20 | 0.33 |
| ▸ | PLK1 | P53350 | 1/20 | 0.33 |
| ▸ | CSNK2A1 | P68400 | 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 | |
|---|---|---|---|---|
| Water SCHEMBL6036229 | 0.86 | GRM4 (0.40) | GRM4CCNA2CDK2CCNA1KCNH2 | |
| SCHEMBL1395016 | 0.84 | GRM4 (0.41) | GRM4CCNA2CDK2CCNA1KCNH2 | |
| SCHEMBL5944129 | 0.84 | — | — | |
| SCHEMBL29590771 | 0.81 | GRM4 (0.38) | GRM4CCNA2CDK2CCNA1KCNH2 | |
| SCHEMBL6476656 | 0.81 | GRM4 (0.38) | GRM4CCNA2CDK2CCNA1KCNH2 | |
| SCHEMBL400139 | 0.80 | — | — | |
| SCHEMBL31496664 | 0.78 | KDR (0.41) | GRM4DRD4PLK3KDRDAPK3 | |
| SCHEMBL31687184 | 0.78 | KDR (0.41) | GRM4DRD4PLK3KDRDAPK3 | |
| SCHEMBL4948667 | 0.78 | KDR (0.41) | GRM4DRD4PLK3KDRDAPK3 | |
| SCHEMBL29649189 | 0.78 | KDR (0.41) | GRM4DRD4PLK3KDRDAPK3 |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1623223-A2 | FLUORESCENTLY TAGGED LIGANDS | THE UNIVERSITY OF NOTTINGHAM (GB) | 2006-02-08 | — | — | EP | claimed |
| WO-2004088312-A2 | FLUORESCENTLY TAGGED LIGANDS | UNIVERSITY OF NOTTINGHAM (GB) | 2004-10-14 | — | — | WO | claimed |