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 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | PDE4A known ✓ | P27815 | 1/20 | 0.46 |
| ▸ | CYP11B1 | P15538 | 9/20 | 0.54 |
| ▸ | CYP11B2 | P19099 | 8/20 | 0.54 |
| ▸ | CYP17A1 | P05093 | 1/20 | 0.54 |
| ▸ | CYP19A1 | P11511 | 6/20 | 0.52 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.51 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.51 |
| ▸ | NPC1 | O15118 | 1/20 | 0.51 |
| ▸ | GAA | P10253 | 1/20 | 0.51 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.51 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.51 |
| ▸ | RAB9A | P51151 | 1/20 | 0.51 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.51 |
| ▸ | TBXAS1 | P24557 | 3/20 | 0.49 |
| ▸ | POLB | P06746 | 1/20 | 0.49 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.49 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.49 |
| ▸ | MAPT | P10636 | 1/20 | 0.49 |
| ▸ | QPCT | Q16769 | 1/20 | 0.49 |
| ▸ | CYP4Z1 | Q86W10 | 1/20 | 0.49 |
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 | |
|---|---|---|---|---|
| SCHEMBL9664986 | 0.99 | CYP11B1 (0.56) | CYP11B1CYP11B2CYP17A1CYP19A1CYP1A2 | |
| SCHEMBL9664806 | 0.91 | KCNH2 (0.50) | CYP11B1CYP11B2CYP17A1CYP19A1TBXAS1 | |
| SCHEMBL9663552 | 0.89 | CYP11B1 (0.56) | CYP11B1CYP11B2CYP17A1CYP19A1CYP1A2 | |
| SCHEMBL9663739 | 0.89 | CYP11B1 (0.53) | CYP11B1CYP11B2CYP17A1CYP19A1TBXAS1 | |
| SCHEMBL9663632 | 0.87 | CYP11B1 (0.56) | CYP11B1CYP11B2CYP17A1CYP19A1TBXAS1 | |
| SCHEMBL9664261 | 0.84 | KCNH2 (0.59) | CYP11B1CYP11B2CYP17A1CYP19A1CYP1A2 | |
| SCHEMBL9662157 | 0.82 | RAB9A (0.55) | CYP11B1CYP11B2CYP17A1CYP19A1CYP1A2 | |
| SCHEMBL9664994 | 0.82 | CYP19A1 (0.52) | CYP11B1CYP11B2CYP19A1TBXAS1 | |
| SCHEMBL9663840 | 0.81 | CYP11B1 (0.49) | CYP11B1CYP11B2CYP17A1CYP19A1CYP1A2 | |
| SCHEMBL9663603 | 0.78 | CYP11B1 (0.47) | CYP11B1CYP11B2CYP17A1CYP19A1CYP1A2 |
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 |
|---|---|---|---|---|---|---|---|
| EP-0260744-B1 | (1H-IMIDAZOL-1-YLMETHYL) SUBSTITUTED BENZIMIDAZOLE DERIVATIVES | JANSSEN PHARMACEUTICA N.V. (BE) | 1992-12-16 | — | — | EP | disclosed |
| US-4859684-A | (1H-imidazol-1-ylmethyl) substituted benzimidazole derivatives and use thereof in treating androgen dependent disorders | JANSSEN PHARMACEUTICA N.V. (BE) | 1989-08-22 | — | — | US | disclosed |
| EP-0260744-A2 | (1H-imidazol-1-ylmethyl) substituted benzimidazole derivatives | JANSSEN PHARMACEUTICA N.V. (BE) | 1988-03-23 | — | — | EP | disclosed |