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 13)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | TSHR | P16473 | 1/20 | 0.41 |
| ▸ | HTT | P42858 | 1/20 | 0.41 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.41 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.39 |
| ▸ | TP53 | P04637 | 2/20 | 0.39 |
| ▸ | HPGD | P15428 | 1/20 | 0.39 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.39 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.39 |
| ▸ | CYP1A2 | P05177 | 3/20 | 0.34 |
| ▸ | L3MBTL1 | Q9Y468 | 2/20 | 0.33 |
| ▸ | MAPT | P10636 | 1/20 | 0.33 |
| ▸ | HLCS | P50747 | 2/20 | 0.31 |
| ▸ | FFAR3 | O14843 | 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 | |
|---|---|---|---|---|
| Ether SCHEMBL9712328 | 0.93 | TSHR (0.41) | TSHRHTTSMN1; SMN2ALDH1A1TP53 | |
| SCHEMBL8076491 | 0.81 | TP53 (0.47) | ALDH1A1TP53HPGDALOX15HSD17B10 | |
| SCHEMBL6742596 | 0.79 | TP53 (0.46) | ALDH1A1TP53HPGDALOX15HSD17B10 | |
| SCHEMBL10959669 | 0.74 | CYP1A2 (0.44) | ALDH1A1TP53HPGDALOX15HSD17B10 | |
| SCHEMBL7167062 | 0.74 | CYP1A2 (0.44) | ALDH1A1TP53HPGDALOX15HSD17B10 | |
| SCHEMBL28102875 | 0.74 | TP53 (0.40) | ALDH1A1TP53HPGDALOX15HSD17B10 | |
| SCHEMBL1036088 | 0.73 | CYP1A2 (0.46) | HTTALDH1A1TP53HPGDALOX15 | |
| SCHEMBL11861937 | 0.72 | CYP1A2 (0.48) | TSHRALDH1A1TP53HPGDALOX15 | |
| SCHEMBL10704088 | 0.72 | CYP1A2 (0.48) | TSHRALDH1A1TP53HPGDALOX15 | |
| SCHEMBL28050847 | 0.71 | TP53 (0.40) | HTTALDH1A1TP53HPGDALOX15 |
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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-4909835-A | Containing a sulfur substitution in position 5 | CIBA-GEIGY CORPORATION (US) | 1990-03-20 | — | — | US | claimed |
| US-5169988-A | From unsaturated methyl ketone | CIBA-GEIGY CORPORATION (US) | 1992-12-08 | — | — | US | disclosed |
| US-5132462-A | Sulfide, sulfonyl and sulfinyl compounds, agricultural use | CIBA-GEIGY CORPORATION (US) | 1992-07-21 | — | — | US | disclosed |
| US-5026899-A | Acylcylohexanediones and the oxime ethers thereof with herbicidal and plant growth regulating properties | CIBA-GEIGY CORPORATION (US) | 1991-06-25 | — | — | US | disclosed |
| US-4909835-A | Containing a sulfur substitution in position 5 | CIBA-GEIGY CORPORATION (US) | 1990-03-20 | — | — | US | disclosed |