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 18)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | SIGMAR1 known ✓ | Q99720 | 1/20 | 0.46 |
| ▸ | HTR2A known ✓ | P28223 | 1/20 | 0.44 |
| ▸ | MEN1 known ✓ | O00255 | 2/20 | 0.42 |
| ▸ | CSNK1E | P49674 | 1/20 | 0.46 |
| ▸ | KCNH2 | Q12809 | 1/20 | 0.46 |
| ▸ | CNR2 | P34972 | 1/20 | 0.45 |
| ▸ | CETP | P11597 | 1/20 | 0.44 |
| ▸ | HTT | P42858 | 2/20 | 0.42 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.42 |
| ▸ | DNM1 | Q05193 | 1/20 | 0.41 |
| ▸ | S1PR2 | O95136 | 1/20 | 0.41 |
| ▸ | S1PR1 | P21453 | 1/20 | 0.41 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.40 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.40 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.40 |
| ▸ | TP53 | P04637 | 1/20 | 0.40 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.40 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.40 |
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 | |
|---|---|---|---|---|
| Hydrochloric Acid SCHEMBL9347571 | 0.97 | CSNK1E (0.46) | CSNK1EKCNH2SIGMAR1CNR2CETP | |
| Bromide SCHEMBL1047245 | 0.97 | CSNK1E (0.46) | CSNK1EKCNH2SIGMAR1CNR2CETP | |
| SCHEMBL22297442 | 0.88 | KCNH2 (0.51) | CSNK1EKCNH2SIGMAR1CNR2HTR2A | |
| Water SCHEMBL9245743 | 0.84 | CSNK1E (0.55) | CSNK1ECNR2HTTMEN1KMT2A | |
| SCHEMBL10045634 | 0.83 | SIGMAR1 (0.44) | SIGMAR1CNR2TP53 | |
| SCHEMBL10358629 | 0.82 | CSNK1E (0.57) | CSNK1ECNR2MEN1KMT2ADNM1 | |
| SCHEMBL10962390 | 0.82 | CSNK1E (0.57) | CSNK1ECNR2MEN1KMT2ADNM1 | |
| SCHEMBL29003718 | 0.82 | CSNK1E (0.57) | CSNK1ECNR2MEN1KMT2ADNM1 | |
| SCHEMBL29003721 | 0.82 | CSNK1E (0.57) | CSNK1ECNR2MEN1KMT2ADNM1 | |
| SCHEMBL4798121 | 0.81 | ALDH1A1 (0.48) | CNR2HTR2ASMN1; SMN2 |
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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-5401390-A | Oxidation of mercaptans to disulfides | UOP (US) | 1995-03-28 | — | — | US | disclosed |
| US-5318936-A | Metal chelate dispersed on catalyst support; layered double hydroxide; for oxidizing mercaptans to disulfides | UOP (US) | 1994-06-07 | — | — | US | disclosed |
| US-5286372-A | Catalyst is composed of metal chelate dispersed on basic support which is either a solid solution of metal oxides or a layered double hydroxide | UOP (US) | 1994-02-15 | — | — | US | disclosed |
| US-5232887-A | Metal chelate diispersed on a metal oxide or layered double hydroxide support | UOP (US) | 1993-08-03 | — | — | US | disclosed |
| US-4913802-A | OXIDIZING MERCAPTAN TO DISULFIDES USING AMMONIUM HYDROXIDE AND A QUATERNARY AMMONIUM HYDROXIDE WITH CATALYTIC COMPOSITE | UOP (US) | 1990-04-03 | — | — | US | disclosed |