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 4)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CYP17A1 | P05093 | 6/20 | 0.46 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.44 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.41 |
| ▸ | CYP19A1 | P11511 | 1/20 | 0.39 |
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 | |
|---|---|---|---|---|
| SCHEMBL571582 | 0.98 | CYP17A1 (0.47) | CYP17A1KDM4EKMT2ACYP19A1 | |
| SCHEMBL27742029 | 0.98 | CYP17A1 (0.47) | CYP17A1KDM4EKMT2ACYP19A1 | |
| SCHEMBL17598731 | 0.98 | CYP17A1 (0.47) | CYP17A1KDM4EKMT2ACYP19A1 | |
| Hydrochloric Acid SCHEMBL28014025 | 0.96 | CYP17A1 (0.46) | CYP17A1KDM4EKMT2ACYP19A1 | |
| Bromide SCHEMBL28046942 | 0.96 | CYP17A1 (0.46) | CYP17A1KDM4EKMT2ACYP19A1 | |
| Hydrochloric Acid SCHEMBL10488982 | 0.96 | CYP17A1 (0.46) | CYP17A1KDM4EKMT2ACYP19A1 | |
| Iodide SCHEMBL13518969 | 0.96 | CYP17A1 (0.46) | CYP17A1KDM4EKMT2ACYP19A1 | |
| Fluoride SCHEMBL28247974 | 0.96 | CYP17A1 (0.46) | CYP17A1KDM4EKMT2ACYP19A1 | |
| Bromide SCHEMBL28854107 | 0.94 | CYP17A1 (0.45) | CYP17A1KDM4EKMT2ACYP19A1 | |
| Fluoride SCHEMBL28121060 | 0.94 | CYP17A1 (0.45) | CYP17A1KDM4EKMT2ACYP19A1 |
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 13 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-105585507-B | The preparation method of 4-ADPA | 江苏圣奥化学科技有限公司 | 2019-04-30 | — | — | CN | claimed |
| CN-108117536-A | A kind of method of 1,2-PD and carbon dioxide synthesizing acrylic ester | 中国科学院大连化学物理研究所 | 2018-06-05 | — | — | CN | claimed |
| CN-106748790-A | A kind of method for preparing hindered phenol antioxygen 1010 | 黄河三角洲京博化工研究院有限公司 | 2017-05-31 | — | — | CN | claimed |
| CN-105585507-A | Preparation method for 4-aminodiphenylamine | JIANGSU SINORGCHEM TECH CO LTD | 2016-05-18 | — | — | CN | claimed |
| CN-112871208-B | Application of imidazolium salt ionic liquid catalyst in preparation of battery electrolyte additive | 贵州航盛锂能科技有限公司 | 2022-11-25 | — | — | CN | disclosed |
| CN-112759611-B | Preparation method of battery electrolyte additive | 临汾袤源新材料科技有限公司 | 2022-09-16 | — | — | CN | disclosed |
| CN-112871208-A | Application of imidazolium salt ionic liquid catalyst in preparation of battery electrolyte additive | 山东卓俊实业有限公司 | 2021-06-01 | — | — | CN | disclosed |
| CN-112759611-A | Preparation method of battery electrolyte additive | 山东卓俊实业有限公司 | 2021-05-07 | — | — | CN | disclosed |
| CN-107200787-B | A kind of imidazoles alginate ionic liquid and its synthetic method | 四川大学 | 2019-08-13 | — | — | CN | disclosed |
| CN-105585507-B | The preparation method of 4-ADPA | 江苏圣奥化学科技有限公司 | 2019-04-30 | — | — | CN | disclosed |
| CN-108117536-A | A kind of method of 1,2-PD and carbon dioxide synthesizing acrylic ester | 中国科学院大连化学物理研究所 | 2018-06-05 | — | — | CN | disclosed |
| CN-107200787-A | A kind of imidazoles alginate ionic liquid and its synthetic method | 四川大学 | 2017-09-26 | — | — | CN | disclosed |
| CN-106748790-A | A kind of method for preparing hindered phenol antioxygen 1010 | 黄河三角洲京博化工研究院有限公司 | 2017-05-31 | — | — | CN | disclosed |