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 12)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | HTR2C known ✓ | P28335 | 2/20 | 0.31 |
| ▸ | HTR2A known ✓ | P28223 | 1/20 | 0.31 |
| ▸ | HTR2B known ✓ | P41595 | 1/20 | 0.31 |
| ▸ | CYP1A1 | P04798 | 1/20 | 0.36 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.35 |
| ▸ | EPAS1 | Q99814 | 1/20 | 0.35 |
| ▸ | ERN1 | O75460 | 2/20 | 0.33 |
| ▸ | MTNR1B | P49286 | 9/20 | 0.33 |
| ▸ | MTNR1A | P48039 | 8/20 | 0.33 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.33 |
| ▸ | HPGD | P15428 | 1/20 | 0.33 |
| ▸ | KCNJ1 | P48048 | 1/20 | 0.31 |
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 | |
|---|---|---|---|---|
| SCHEMBL3427515 | 0.78 | TYR (0.42) | CYP1A1HIF1AALDH1A1HTR2C | |
| SCHEMBL436034 | 0.78 | HTR2C (0.41) | CYP1A1MTNR1BMTNR1AHTR2CHTR2A | |
| SCHEMBL401248 | 0.78 | TYR (0.42) | CYP1A1HIF1AALDH1A1HTR2C | |
| SCHEMBL11814414 | 0.78 | TYR (0.42) | CYP1A1HIF1AALDH1A1HTR2C | |
| SCHEMBL705701 | 0.78 | HTR2C (0.41) | CYP1A1MTNR1BMTNR1AHTR2CHTR2A | |
| SCHEMBL9810574 | 0.76 | HIF1A (0.49) | HIF1AEPAS1ALDH1A1HTR2CHTR2A | |
| Acetic Acid SCHEMBL9319759 | 0.75 | KAT8 (0.40) | MTNR1BMTNR1A | |
| SCHEMBL9720820 | 0.73 | HTR2C (0.35) | CYP1A1MTNR1BMTNR1AHTR2CHTR2A | |
| SCHEMBL6866823 | 0.72 | TYR (0.42) | CYP1A1HIF1AALDH1A1HTR2C | |
| SCHEMBL436395 | 0.71 | HTR2C (0.38) | CYP1A1MTNR1BMTNR1AHTR2CHTR2A |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-6159992-A | Fungicidal mixtures | BASF AKTIENGESELLSCHAFT (DE) | 2000-12-12 | — | — | US | disclosed |