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 16)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | HTR1A known ✓ | P08908 | 2/20 | 0.51 |
| ▸ | SIGMAR1 known ✓ | Q99720 | 2/20 | 0.47 |
| ▸ | DRD2 known ✓ | P14416 | 1/20 | 0.46 |
| ▸ | DRD4 known ✓ | P21917 | 1/20 | 0.46 |
| ▸ | DRD3 known ✓ | P35462 | 1/20 | 0.46 |
| ▸ | S1PR1 | P21453 | 1/20 | 0.48 |
| ▸ | S1PR3 | Q99500 | 1/20 | 0.48 |
| ▸ | PPARG | P37231 | 1/20 | 0.46 |
| ▸ | PPARA | Q07869 | 1/20 | 0.46 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.46 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.46 |
| ▸ | MAPT | P10636 | 1/20 | 0.46 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.46 |
| ▸ | TSHR | P16473 | 1/20 | 0.46 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.46 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.46 |
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 | |
|---|---|---|---|---|
| SCHEMBL9825271 | 0.99 | HTR1A (0.52) | HTR1AS1PR1S1PR3SIGMAR1PPARG | |
| SCHEMBL9825523 | 0.89 | HTR1A (0.54) | HTR1AS1PR1S1PR3SIGMAR1CYP1A2 | |
| SCHEMBL9825701 | 0.78 | HTR1A (0.70) | HTR1ACYP1A2CYP3A4MAPTCYP2C9 | |
| SCHEMBL10516129 | 0.78 | DRD2 (0.65) | SIGMAR1MAPTDRD2DRD4DRD3 | |
| SCHEMBL9825205 | 0.75 | HTR1A (0.68) | HTR1ACYP1A2CYP3A4MAPTCYP2C9 | |
| SCHEMBL9006390 | 0.75 | DRD3 (0.68) | DRD2DRD4DRD3 | |
| SCHEMBL9825799 | 0.74 | SIGMAR1 (0.51) | HTR1AS1PR1S1PR3SIGMAR1DRD2 | |
| SCHEMBL10969212 | 0.74 | HTR1A (0.64) | HTR1ACYP1A2CYP3A4MAPTCYP2C9 | |
| Hydrochloric Acid SCHEMBL10518868 | 0.74 | DRD2 (0.62) | SIGMAR1DRD2DRD4DRD3 | |
| SCHEMBL10968567 | 0.74 | HTR1A (0.68) | HTR1ACYP1A2CYP3A4MAPTCYP2C9 |
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-0237781-B1 | PHENYL AND HETEROCYCLIC TETRAHYDROPYRIDYL AND PIPERAZINYL ALKOXY-BENZHETEROCYCLIC COMPOUNDS AS ANTIPSYCHOTIC AGENTS | WARNER-LAMBERT COMPANY (US) | 1991-04-24 | — | — | EP | disclosed |
| US-4803203-A | SCHIZOPHRENIA, NEUOLEPTIC AGENTS | WARNER-LAMBERT COMPANY (US) | 1989-02-07 | — | — | US | disclosed |
| US-4704390-A | SCHIZOPHRENIA | WARNER-LAMBERT COMPANY (US) | 1987-11-03 | — | — | US | disclosed |
| EP-0237781-A2 | Phenyl and heterocyclic tetrahydropyridyl and piperazinyl alkoxy-benzheterocyclic compounds as antipsychotic agents | WARNER-LAMBERT COMPANY (US) | 1987-09-23 | — | — | EP | disclosed |