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 | |
|---|---|---|---|---|
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.58 |
| ▸ | HTR2A known ✓ | P28223 | 1/20 | 0.58 |
| ▸ | ADRA1A known ✓ | P35348 | 1/20 | 0.58 |
| ▸ | OPRK1 known ✓ | P41145 | 1/20 | 0.58 |
| ▸ | PDE3B known ✓ | Q13370 | 1/20 | 0.48 |
| ▸ | PDE3A known ✓ | Q14432 | 1/20 | 0.48 |
| ▸ | CYP19A1 | P11511 | 11/20 | 0.61 |
| ▸ | CYP17A1 | P05093 | 2/20 | 0.58 |
| ▸ | NR1I2 | O75469 | 1/20 | 0.58 |
| ▸ | USP2 | O75604 | 1/20 | 0.58 |
| ▸ | ABCB11 | O95342 | 1/20 | 0.58 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.58 |
| ▸ | PLA2G1B | P04054 | 1/20 | 0.58 |
| ▸ | TP53 | P04637 | 1/20 | 0.58 |
| ▸ | PGR | P06401 | 1/20 | 0.58 |
| ▸ | HSP90AA1 | P07900 | 1/20 | 0.58 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.58 |
| ▸ | MAPT | P10636 | 1/20 | 0.58 |
| ▸ | IDO1 | P14902 | 1/20 | 0.58 |
| ▸ | HPGD | P15428 | 1/20 | 0.58 |
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 | |
|---|---|---|---|---|
| SCHEMBL9198548 | 0.86 | CYP19A1 (0.51) | CYP19A1CYP17A1MEN1NR1I2USP2 | |
| SCHEMBL9196154 | 0.81 | CYP19A1 (0.69) | CYP19A1CYP17A1MEN1NR1I2USP2 | |
| SCHEMBL9190606 | 0.80 | CYP26A1 (0.53) | CYP19A1CYP17A1MEN1NR1I2USP2 | |
| SCHEMBL9195873 | 0.80 | CYP19A1 (0.58) | CYP19A1CYP17A1MEN1NR1I2USP2 | |
| SCHEMBL9198592 | 0.79 | CYP19A1 (0.54) | CYP19A1CYP17A1MEN1NR1I2USP2 | |
| Irtemazole SCHEMBL9717354 | 0.79 | CYP26A1 (0.57) | CYP19A1CYP17A1MEN1NR1I2USP2 | |
| Irtemazole SCHEMBL636285 | 0.79 | CYP26A1 (0.57) | CYP19A1CYP17A1MEN1NR1I2USP2 | |
| Irtemazole SCHEMBL7453697 | 0.79 | CYP26A1 (0.57) | CYP19A1CYP17A1MEN1NR1I2USP2 | |
| SCHEMBL738495 | 0.78 | CYP19A1 (1.00) | CYP19A1CYP17A1MEN1NR1I2USP2 | |
| SCHEMBL9664159 | 0.78 | CYP19A1 (0.56) | CYP19A1CYP17A1MEN1NR1I2USP2 |
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 7 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-1036003-C | A process for preparing (1H-azol-1-ylmethyl) substituted quinoxaline derivatives | JANSSEN PHARMACEUTICA NV (BE) | 1997-10-01 | — | — | CN | disclosed |
| CN-1033752-C | (1H-azol-1-ylmethyl) substituted quinoline or quinolinone derivatives | JANSSEN PHARMACEUTICA NV (SE) | 1997-01-08 | — | — | CN | disclosed |
| CN-1106005-A | A process for preparing (1H-azol-1-ylmethyl) substituted quinoxaline derivatives | JANSSEN PHARMACEUTICA NV (BE) | 1995-08-02 | — | — | CN | disclosed |
| CN-1106004-A | A process for preparing (1H-azol-1-ylmethyl) substituted quinazoline derivatives | JANSSEN PHARMACEUTICA NV (BE) | 1995-08-02 | — | — | CN | disclosed |
| US-5151421-A | Compounds for inhibition of metabolism of retinoids, for treatment for proliferation of epithelial cells and keratin disorders | JANSSEN PHARMACEUTICA N.V. (BE) | 1992-09-29 | — | — | US | disclosed |
| US-5028606-A | Retinoid metabolism inhibitors | JANSSEN PHARMACEUTICA N.V. (BE) | 1991-07-02 | — | — | US | disclosed |
| CN-1042912-A | (1H-oxazol-1-ylmethyl) substituted quinoline, quinazoline or quinoxaline derivatives | JANSSEN PHARMACEUTICA NV (BE) | 1990-06-13 | — | — | CN | disclosed |