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 10)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ITGB3 known ✓ | P05106 | 1/20 | 0.59 |
| ▸ | ITGA2B known ✓ | P08514 | 1/20 | 0.59 |
| ▸ | HDAC6 known ✓ | Q9UBN7 | 1/20 | 0.35 |
| ▸ | THRA known ✓ | P10827 | 1/20 | 0.31 |
| ▸ | THRB known ✓ | P10828 | 1/20 | 0.31 |
| ▸ | EPHX2 | P34913 | 3/20 | 0.36 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.33 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.33 |
| ▸ | FPR2 | P25090 | 3/20 | 0.31 |
| ▸ | FPR1 | P21462 | 1/20 | 0.30 |
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 | |
|---|---|---|---|---|
| SCHEMBL7451987 | 0.99 | ITGB3 (0.60) | ITGB3ITGA2BEPHX2HDAC6CYP1A2 | |
| SCHEMBL7446731 | 0.97 | ITGB3 (0.60) | ITGB3ITGA2BEPHX2HDAC6CYP1A2 | |
| Hydrochloric Acid SCHEMBL7450410 | 0.96 | ITGB3 (0.60) | ITGB3ITGA2BEPHX2HDAC6CYP1A2 | |
| SCHEMBL7449820 | 0.94 | ITGB3 (0.62) | ITGB3ITGA2BHDAC6CYP1A2FPR2 | |
| Hydrochloric Acid SCHEMBL7454380 | 0.94 | ITGB3 (0.61) | ITGB3ITGA2BHDAC6CYP1A2FPR2 | |
| SCHEMBL7453605 | 0.91 | ITGB3 (0.60) | ITGB3ITGA2BEPHX2HDAC6CYP1A2 | |
| SCHEMBL7454091 | 0.91 | ITGB3 (0.71) | ITGB3ITGA2BHDAC6CYP1A2FPR2 | |
| SCHEMBL7444768 | 0.91 | ITGB3 (0.64) | ITGB3ITGA2BEPHX2HDAC6CYP1A2 | |
| Hydrochloric Acid SCHEMBL7442895 | 0.91 | ITGB3 (0.70) | ITGB3ITGA2BHDAC6CYP1A2FPR2 | |
| SCHEMBL7449682 | 0.90 | ITGB3 (0.60) | ITGB3ITGA2BEPHX2HDAC6CYP1A2 |
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 |
|---|---|---|---|---|---|---|---|
| US-6025358-A | Double prodrugs of potent GP IIb/IIIa antagonists | G. D. SEARLE & CO. (US) | 2000-02-15 | — | — | US | disclosed |
| WO-1999064397-A1 | DOUBLE PRODRUGS OF POTENT GPIIb/IIIa ANTAGONISTS | G.D. SEARLE & CO. (US) | 1999-12-16 | — | — | WO | disclosed |