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 14)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | HTR1A known ✓ | P08908 | 1/20 | 0.62 |
| ▸ | SLC6A4 known ✓ | P31645 | 1/20 | 0.47 |
| ▸ | TAAR1 | Q96RJ0 | 1/20 | 0.58 |
| ▸ | HSPA5 | P11021 | 1/20 | 0.54 |
| ▸ | MPO | P05164 | 4/20 | 0.50 |
| ▸ | TSHR | P16473 | 2/20 | 0.48 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.48 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.48 |
| ▸ | HRH3 | Q9Y5N1 | 1/20 | 0.47 |
| ▸ | AKR1B1 | P15121 | 1/20 | 0.46 |
| ▸ | IDO1 | P14902 | 2/20 | 0.45 |
| ▸ | CA12 | O43570 | 2/20 | 0.45 |
| ▸ | CA2 | P00918 | 2/20 | 0.45 |
| ▸ | CA9 | Q16790 | 1/20 | 0.43 |
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 | |
|---|---|---|---|---|
| SCHEMBL51747 | 0.98 | HTR1A (0.64) | HTR1ATAAR1HSPA5MPOTSHR | |
| SCHEMBL30595395 | 0.98 | HTR1A (0.64) | HTR1ATAAR1HSPA5MPOTSHR | |
| Ammonia Solution, Strong SCHEMBL28171090 | 0.95 | HTR1A (0.62) | HTR1ATAAR1HSPA5MPOTSHR | |
| SCHEMBL27567998 | 0.95 | HTR1A (0.62) | HTR1ATAAR1HSPA5MPOTSHR | |
| Butane SCHEMBL27313193 | 0.95 | HTR1A (0.62) | HTR1ATAAR1HSPA5MPOTSHR | |
| Hydrogen Sulfide SCHEMBL11212668 | 0.95 | HTR1A (0.62) | HTR1ATAAR1HSPA5MPOTSHR | |
| SCHEMBL28362117 | 0.95 | HTR1A (0.62) | HTR1ATAAR1HSPA5MPOTSHR | |
| Propane SCHEMBL27876140 | 0.95 | HTR1A (0.62) | HTR1ATAAR1HSPA5MPOTSHR | |
| Benzene SCHEMBL21359906 | 0.95 | HTR1A (0.62) | HTR1ATAAR1HSPA5MPOTSHR | |
| SCHEMBL27897327 | 0.94 | HTR1A (0.61) | HTR1ATAAR1HSPA5MPOTSHR |
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-103467730-B | Carbamate compounds | Asahi Kasei Chemical K. K. (JP) | 2015-12-23 | — | — | CN | disclosed |
| CN-101868445-B | Method for producing isocyanate and aromatic hydroxy compound | ASAHI CHEMICAL CORP | 2014-06-18 | — | — | CN | disclosed |
| CN-103467730-A | Carbamate compound | ASAHI KASEI CHEMICAL CORP | 2013-12-25 | — | — | CN | disclosed |