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 4)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | TACR1 known ✓ | P25103 | 13/20 | 0.43 |
| ▸ | TACR2 | P21452 | 4/20 | 0.43 |
| ▸ | TACR3 | P29371 | 4/20 | 0.43 |
| ▸ | CCR5 | P51681 | 4/20 | 0.42 |
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 SCHEMBL7749221 | 1.00 | TACR1 (0.43) | TACR1TACR2TACR3CCR5 | |
| SCHEMBL9097856 | 0.98 | TACR1 (0.44) | TACR1TACR2TACR3CCR5 | |
| Hydrochloric Acid SCHEMBL7751880 | 0.86 | TACR1 (0.39) | TACR1TACR2TACR3CCR5 | |
| SCHEMBL4630897 | 0.81 | TACR1 (0.48) | TACR1TACR2TACR3CCR5 | |
| SCHEMBL4631654 | 0.79 | TACR1 (0.49) | TACR1TACR2TACR3CCR5 | |
| Water SCHEMBL7749106 | 0.78 | CCR5 (0.42) | TACR1TACR2TACR3CCR5 | |
| Hydrochloric Acid SCHEMBL8840285 | 0.78 | TACR1 (0.51) | TACR1TACR2TACR3CCR5 | |
| Hydrochloric Acid SCHEMBL7750281 | 0.77 | TACR1 (0.65) | TACR1TACR2TACR3CCR5 | |
| Hydrochloric Acid SCHEMBL7750278 | 0.77 | TACR1 (0.65) | TACR1TACR2TACR3CCR5 | |
| SCHEMBL4631309 | 0.77 | TACR1 (0.45) | TACR1TACR2TACR3CCR5 |
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 |
|---|---|---|---|---|---|---|---|
| US-6242637-B1 | USED IN TREATMENT INVOLVING THE TACHYKININ SYSTEM, SUCH AS PAIN, ALLERGY AND INFLAMMATION, CIRCULATORY, GASTROINTESTINAL, NEUROLOGICAL, AND NEUROPSYCHIATRIC DISORDERS | SANOFI-SYNTHELABO (FR) | 2001-06-05 | — | — | US | disclosed |
| US-6011154-A | Substituted heterocyclic compounds, method of preparing them and pharmaceutical compositions in which they are present | SANOFI (FR) | 2000-01-04 | — | — | US | disclosed |
| US-5977359-A | Substituted heterocyclic compounds, method of preparing them and pharmaceutical compositions in which they are present | SANOFI (FR) | 1999-11-02 | — | — | US | disclosed |
| US-5641777-A | NEUROKININ RECEPTOR ANTAGONIST | SANOFI (FR) | 1997-06-24 | — | — | US | disclosed |