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 11)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ITGB3 known ✓ | P05106 | 9/20 | 0.56 |
| ▸ | ITGA2B known ✓ | P08514 | 9/20 | 0.56 |
| ▸ | OPRK1 known ✓ | P41145 | 1/20 | 0.38 |
| ▸ | FFAR4 | Q5NUL3 | 1/20 | 0.39 |
| ▸ | CHEK2 | O96017 | 2/20 | 0.38 |
| ▸ | KCNH2 | Q12809 | 1/20 | 0.38 |
| ▸ | F2 | P00734 | 7/20 | 0.36 |
| ▸ | F10 | P00742 | 4/20 | 0.36 |
| ▸ | PRSS1 | P07477 | 4/20 | 0.36 |
| ▸ | PRSS2 | P07478 | 4/20 | 0.36 |
| ▸ | PRSS3 | P35030 | 4/20 | 0.36 |
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 | |
|---|---|---|---|---|
| SCHEMBL7282834 | 0.96 | ITGB3 (0.56) | ITGB3ITGA2BFFAR4F2 | |
| SCHEMBL7273393 | 0.91 | ITGB3 (0.55) | ITGB3ITGA2BF2PRSS1PRSS2 | |
| SCHEMBL7283507 | 0.91 | ITGB3 (0.55) | ITGB3ITGA2BCHEK2F2F10 | |
| SCHEMBL7274856 | 0.91 | ITGB3 (0.55) | ITGB3ITGA2BCHEK2F2 | |
| Water SCHEMBL8881986 | 0.91 | ITGB3 (0.55) | ITGB3ITGA2BF2F10PRSS1 | |
| Hydrochloric Acid SCHEMBL7275664 | 0.89 | ITGB3 (0.47) | ITGB3ITGA2BFFAR4OPRK1KCNH2 | |
| SCHEMBL7276387 | 0.88 | ITGB3 (0.54) | ITGB3ITGA2BF2F10PRSS1 | |
| SCHEMBL7273468 | 0.88 | ITGB3 (0.54) | ITGB3ITGA2BF2F10PRSS1 | |
| SCHEMBL7275114 | 0.88 | ITGB3 (0.61) | ITGB3ITGA2BPRSS1 | |
| Hydrochloric Acid SCHEMBL7274865 | 0.87 | ITGB3 (0.46) | ITGB3ITGA2BFFAR4F2 |
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-5591769-A | PYRROLIDINE DERIVATIVES; ANTICOAGULANTS | KARL THOMAE GMBH (DE) | 1997-01-07 | — | — | US | disclosed |
| US-5541343-A | ANTIAGGLOMERANTS FOR CELLS OR ANTICOAGULANTS | KARL THOMAE GMBH (DE) | 1996-07-30 | — | — | US | disclosed |