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 | |
|---|---|---|---|---|
| ▸ | THRB known ✓ | P10828 | 1/20 | 0.58 |
| ▸ | PDE4A known ✓ | P27815 | 1/20 | 0.49 |
| ▸ | PDE4B known ✓ | Q07343 | 1/20 | 0.49 |
| ▸ | PDE4D known ✓ | Q08499 | 1/20 | 0.49 |
| ▸ | ACHE known ✓ | P22303 | 2/20 | 0.48 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.47 |
| ▸ | CYP3A4 | P08684 | 5/20 | 0.96 |
| ▸ | TSHR | P16473 | 5/20 | 0.96 |
| ▸ | ALDH1A1 | P00352 | 8/20 | 0.71 |
| ▸ | TDP1 | Q9NUW8 | 6/20 | 0.71 |
| ▸ | GAA | P10253 | 1/20 | 0.58 |
| ▸ | HTT | P42858 | 1/20 | 0.55 |
| ▸ | ALOX15 | P16050 | 2/20 | 0.53 |
| ▸ | PDE2A | O00408 | 1/20 | 0.49 |
| ▸ | PDE5A | O76074 | 1/20 | 0.49 |
| ▸ | NFKB1 | P19838 | 1/20 | 0.49 |
| ▸ | APEX1 | P27695 | 1/20 | 0.49 |
| ▸ | BLM | P54132 | 1/20 | 0.49 |
| ▸ | PDE1B | Q01064 | 1/20 | 0.49 |
| ▸ | PMP22 | Q01453 | 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 | |
|---|---|---|---|---|
| SCHEMBL4437873 | 0.98 | CYP3A4 (1.00) | CYP3A4TSHRALDH1A1TDP1GAA | |
| SCHEMBL2313 | 0.98 | CYP3A4 (1.00) | CYP3A4TSHRALDH1A1TDP1GAA | |
| Hydrochloric Acid SCHEMBL27699078 | 0.96 | CYP3A4 (0.96) | CYP3A4TSHRALDH1A1TDP1GAA | |
| Aniline SCHEMBL22169148 | 0.88 | CYP3A4 (0.80) | CYP3A4TSHRALDH1A1TDP1GAA | |
| Guanidine SCHEMBL1644175 | 0.86 | CYP3A4 (0.77) | CYP3A4TSHRALDH1A1TDP1GAA | |
| SCHEMBL13138664 | 0.85 | TSHR (0.76) | CYP3A4TSHRALDH1A1TDP1GAA | |
| SCHEMBL85646 | 0.83 | ALDH1A1 (1.00) | CYP3A4TSHRALDH1A1TDP1GAA | |
| SCHEMBL29116826 | 0.82 | CYP3A4 (0.71) | CYP3A4TSHRALDH1A1TDP1GAA | |
| Hydrochloric Acid SCHEMBL8873960 | 0.82 | ALDH1A1 (0.96) | CYP3A4TSHRALDH1A1TDP1GAA | |
| SCHEMBL11855244 | 0.81 | TSHR (0.69) | CYP3A4TSHRALDH1A1TDP1GAA |
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-0918220-B1 | Diazonium ion assay reagents and methods for their use | ROCHE DIAGNOSTICS CORP (US) | 2001-08-01 | — | — | EP | disclosed |
| US-5935861-A | MIXTURE OF SOLUBILIZER AND 2-METHYL-3-NITROANILINE DIAZONIUM ION; FOR SPECTROPHOTOMETRIC DETECTION AND QUANTIFICATION OF BILIRUBIN AND DIAGNOSIS OF LIVER, GALL BLADDER AND INTESTINAL DISORDERS | BOEHRINGER MANNHEIM CORPORATION (US) | 1999-08-10 | — | — | US | disclosed |
| EP-0918220-A1 | Diazonium ion assay reagents and methods for their use | BOEHRINGER MANNHEIM CORPORATION (US) | 1999-05-26 | — | — | EP | disclosed |