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 3)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CYP17A1 | P05093 | 12/20 | 0.42 |
| ▸ | CYP19A1 | P11511 | 5/20 | 0.35 |
| ▸ | TBXAS1 | P24557 | 1/20 | 0.33 |
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 | |
|---|---|---|---|---|
| SCHEMBL27727132 | 0.98 | CYP17A1 (0.43) | CYP17A1CYP19A1TBXAS1 | |
| Bromide SCHEMBL28122988 | 0.97 | CYP17A1 (0.42) | CYP17A1CYP19A1TBXAS1 | |
| Cyanate SCHEMBL27946504 | 0.92 | CYP17A1 (0.38) | CYP17A1CYP19A1 | |
| Thiocyanic Acid SCHEMBL29007237 | 0.92 | CYP17A1 (0.38) | CYP17A1CYP19A1 | |
| SCHEMBL25440098 | 0.92 | CYP17A1 (0.43) | CYP17A1CYP19A1 | |
| Sulfuric Acid SCHEMBL28883957 | 0.89 | CYP17A1 (0.38) | CYP17A1CYP19A1 | |
| SCHEMBL2364797 | 0.88 | CYP17A1 (0.46) | CYP17A1CYP19A1TBXAS1 | |
| SCHEMBL9821483 | 0.87 | CYP17A1 (0.42) | CYP17A1CYP19A1TBXAS1 | |
| Hydrochloric Acid SCHEMBL27754751 | 0.87 | CYP17A1 (0.45) | CYP17A1CYP19A1TBXAS1 | |
| Bromide SCHEMBL27657528 | 0.87 | CYP17A1 (0.45) | CYP17A1CYP19A1TBXAS1 |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-105597706-B | A kind of preparation method of porous polymeric ionic liquid for carbon dioxide adsorption | 北京化工大学 | 2017-12-12 | — | — | CN | claimed |
| CN-105597706-A | Preparation method for porous polymeric ionic liquid for carbon dioxide adsorption | UNIV BEIJING CHEMICAL TECH | 2016-05-25 | — | — | CN | claimed |
| CN-105597706-B | A kind of preparation method of porous polymeric ionic liquid for carbon dioxide adsorption | 北京化工大学 | 2017-12-12 | — | — | CN | disclosed |
| CN-105597706-A | Preparation method for porous polymeric ionic liquid for carbon dioxide adsorption | UNIV BEIJING CHEMICAL TECH | 2016-05-25 | — | — | CN | disclosed |