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 | |
|---|---|---|---|---|
| ▸ | SIGMAR1 known ✓ | Q99720 | 6/20 | 0.41 |
| ▸ | HTR2A known ✓ | P28223 | 2/20 | 0.38 |
| ▸ | OPRM1 known ✓ | P35372 | 2/20 | 0.38 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.38 |
| ▸ | HTR7 known ✓ | P34969 | 1/20 | 0.38 |
| ▸ | HTR1A known ✓ | P08908 | 1/20 | 0.37 |
| ▸ | DRD4 known ✓ | P21917 | 1/20 | 0.37 |
| ▸ | HRH1 known ✓ | P35367 | 1/20 | 0.37 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.40 |
| ▸ | LMNA | P02545 | 1/20 | 0.40 |
| ▸ | MAPT | P10636 | 1/20 | 0.40 |
| ▸ | FFAR1 | O14842 | 2/20 | 0.39 |
| ▸ | S1PR1 | P21453 | 5/20 | 0.38 |
| ▸ | S1PR3 | Q99500 | 2/20 | 0.38 |
| ▸ | TSHR | P16473 | 1/20 | 0.37 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.37 |
| ▸ | S1PR5 | Q9H228 | 1/20 | 0.36 |
| ▸ | SSTR5 | P35346 | 1/20 | 0.36 |
| ▸ | LTA4H | P09960 | 1/20 | 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 | |
|---|---|---|---|---|
| SCHEMBL7284926 | 0.96 | FFAR1 (0.41) | SIGMAR1ALDH1A1LMNAMAPTFFAR1 | |
| Hydrochloric Acid SCHEMBL7274706 | 0.95 | FFAR1 (0.40) | SIGMAR1ALDH1A1LMNAMAPTFFAR1 | |
| SCHEMBL7284295 | 0.95 | S1PR1 (0.40) | SIGMAR1ALDH1A1LMNAMAPTFFAR1 | |
| SCHEMBL7280302 | 0.95 | ALDH1A1 (0.40) | SIGMAR1ALDH1A1LMNAMAPTFFAR1 | |
| SCHEMBL7274755 | 0.94 | FFAR1 (0.41) | SIGMAR1ALDH1A1LMNAMAPTFFAR1 | |
| SCHEMBL7275542 | 0.93 | ALDH1A1 (0.40) | SIGMAR1ALDH1A1LMNAMAPTFFAR1 | |
| SCHEMBL7280816 | 0.93 | SSTR5 (0.43) | FFAR1SSTR5LTA4H | |
| SCHEMBL7272371 | 0.92 | FFAR1 (0.41) | SIGMAR1ALDH1A1LMNAMAPTFFAR1 | |
| Water SCHEMBL8882300 | 0.92 | ITGB3 (0.38) | ALDH1A1LMNAMAPTFFAR1S1PR1 | |
| Water SCHEMBL7275753 | 0.92 | SIGMAR1 (0.39) | SIGMAR1ALDH1A1OPRM1TSHRSMN1; SMN2 |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0483667-B1 | Cyclic imino derivatives, process for their preparation and drugs containing them | THOMAE GMBH DR K (DE) | 1998-02-04 | — | — | EP | disclosed |
| 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 |
| EP-0483667-A2 | Cyclic imino derivatives, process for their preparation and drugs containing them | Dr. Karl Thomae GmbH (DE) | 1992-05-06 | — | — | EP | disclosed |