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 15)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CYP3A4 | P08684 | 4/20 | 0.67 |
| ▸ | TSHR | P16473 | 1/20 | 0.67 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.54 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.54 |
| ▸ | TRPA1 | O75762 | 1/20 | 0.50 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.45 |
| ▸ | GABRA1 | P14867 | 1/20 | 0.37 |
| ▸ | GABRB2 | P47870 | 1/20 | 0.37 |
| ▸ | P2RY6 | Q15077 | 1/20 | 0.35 |
| ▸ | CA1 | P00915 | 1/20 | 0.34 |
| ▸ | CA2 | P00918 | 1/20 | 0.34 |
| ▸ | MIF | P14174 | 1/20 | 0.33 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.32 |
| ▸ | HPGD | P15428 | 1/20 | 0.32 |
| ▸ | EPHX2 | P34913 | 1/20 | 0.30 |
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 | |
|---|---|---|---|---|
| SCHEMBL15430 | 0.97 | CYP3A4 (0.70) | CYP3A4TSHRTDP1MAPK1TRPA1 | |
| SCHEMBL27741428 | 0.93 | CYP3A4 (0.67) | CYP3A4TSHRTDP1MAPK1TRPA1 | |
| Ammonia Solution, Strong SCHEMBL28239770 | 0.93 | CYP3A4 (0.67) | CYP3A4TSHRTDP1MAPK1TRPA1 | |
| Water SCHEMBL3898007 | 0.91 | CYP3A4 (0.58) | CYP3A4TSHRTDP1MAPK1TRPA1 | |
| Cyclohexane SCHEMBL1006843 | 0.88 | CYP3A4 (0.61) | CYP3A4TSHRTDP1MAPK1TRPA1 | |
| SCHEMBL28301007 | 0.88 | CYP3A4 (0.61) | CYP3A4TSHRTDP1MAPK1TRPA1 | |
| SCHEMBL241534 | 0.88 | CYP3A4 (0.61) | CYP3A4TSHRTDP1MAPK1TRPA1 | |
| SCHEMBL333218 | 0.88 | CYP3A4 (0.61) | CYP3A4TSHRTDP1MAPK1TRPA1 | |
| SCHEMBL333217 | 0.88 | CYP3A4 (0.61) | CYP3A4TSHRTDP1MAPK1TRPA1 | |
| Hydrogen Sulfide SCHEMBL3894665 | 0.85 | CYP3A4 (0.58) | CYP3A4TSHRTDP1MAPK1TRPA1 |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-111183131-B | Method for recovering organic amine | 旭化成株式会社 | 2022-06-28 | — | — | CN | disclosed |
| CN-107963982-B | Polyisocyanate composition and isocyanate polymer composition | 旭化成株式会社 | 2021-11-12 | — | — | CN | disclosed |
| CN-111183131-A | Method for recovering organic amine | 旭化成株式会社 | 2020-05-19 | — | — | CN | disclosed |