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 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | DHFR known ✓ | P00374 | 1/20 | 0.42 |
| ▸ | CHRM2 known ✓ | P08172 | 4/20 | 0.33 |
| ▸ | CHRM4 known ✓ | P08173 | 4/20 | 0.33 |
| ▸ | CHRM1 known ✓ | P11229 | 4/20 | 0.33 |
| ▸ | CHRM3 known ✓ | P20309 | 4/20 | 0.33 |
| ▸ | CHRM5 known ✓ | P08912 | 3/20 | 0.33 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.33 |
| ▸ | SLC6A4 known ✓ | P31645 | 1/20 | 0.32 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.39 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.36 |
| ▸ | GLA | P06280 | 1/20 | 0.36 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.35 |
| ▸ | TSHR | P16473 | 3/20 | 0.34 |
| ▸ | TP53 | P04637 | 1/20 | 0.34 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.34 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.34 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.34 |
| ▸ | KDM4E | B2RXH2 | 2/20 | 0.33 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.33 |
| ▸ | LMNA | P02545 | 1/20 | 0.32 |
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 | |
|---|---|---|---|---|
| SCHEMBL333024 | 0.98 | DHFR (0.43) | DHFRTDP1ALDH1A1GLACYP2D6 | |
| Water SCHEMBL5597065 | 0.91 | CYP2D6 (0.39) | DHFRTDP1ALDH1A1GLACYP2D6 | |
| SCHEMBL1673416 | 0.89 | CYP2D6 (0.40) | DHFRTDP1ALDH1A1GLACYP2D6 | |
| Water SCHEMBL5605435 | 0.84 | CYP2D6 (0.54) | TDP1ALDH1A1CYP2D6KDM4EMEN1 | |
| SCHEMBL845626 | 0.82 | CYP2D6 (0.56) | TDP1ALDH1A1CYP2D6KDM4EMEN1 | |
| SCHEMBL29826970 | 0.81 | TDP1 (0.45) | DHFRTDP1ALDH1A1GLATSHR | |
| SCHEMBL6480647 | 0.81 | TDP1 (0.45) | DHFRTDP1ALDH1A1GLATSHR | |
| SCHEMBL9250607 | 0.81 | ALDH1A1 (0.53) | DHFRTDP1ALDH1A1GLATSHR | |
| Methane SCHEMBL27917831 | 0.79 | TDP1 (0.43) | DHFRTDP1ALDH1A1GLATSHR | |
| Ammonia Solution, Strong SCHEMBL27798784 | 0.79 | TDP1 (0.43) | DHFRTDP1ALDH1A1GLATSHR |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-6610760-B2 | Epoxy-functional silicone polymer, nonfluorescing polycyclic aromatic compound containing at least one hydroxy, alkoxy or glycidyl ether substituent bonded to an aromatic carbon atom of the compound; rapid cure speed. | GENERAL ELECTRIC COMPANY | 2003-08-26 | — | — | US | disclosed |
| US-20020032249-A1 | Radiation curable silicone composition | GENERAL ELECTRIC COMPANY | 2002-03-14 | — | — | US | disclosed |