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 | |
|---|---|---|---|---|
| ▸ | CHRM2 known ✓ | P08172 | 2/20 | 0.73 |
| ▸ | ADRA2A known ✓ | P08913 | 2/20 | 0.73 |
| ▸ | ADRA2B known ✓ | P18089 | 2/20 | 0.73 |
| ▸ | SLC6A2 known ✓ | P23975 | 2/20 | 0.73 |
| ▸ | HTR2A known ✓ | P28223 | 2/20 | 0.73 |
| ▸ | SLC6A4 known ✓ | P31645 | 2/20 | 0.73 |
| ▸ | SLC6A3 known ✓ | Q01959 | 2/20 | 0.73 |
| ▸ | CHRM4 known ✓ | P08173 | 1/20 | 0.73 |
| ▸ | CHRM5 known ✓ | P08912 | 1/20 | 0.73 |
| ▸ | CHRM1 known ✓ | P11229 | 1/20 | 0.73 |
| ▸ | ADRA2C known ✓ | P18825 | 1/20 | 0.73 |
| ▸ | CHRM3 known ✓ | P20309 | 1/20 | 0.73 |
| ▸ | ACHE known ✓ | P22303 | 1/20 | 0.73 |
| ▸ | ADRA1D known ✓ | P25100 | 1/20 | 0.73 |
| ▸ | HTR2C known ✓ | P28335 | 1/20 | 0.73 |
| ▸ | ADRA1A known ✓ | P35348 | 1/20 | 0.73 |
| ▸ | DRD3 known ✓ | P35462 | 1/20 | 0.73 |
| ▸ | SIGMAR1 known ✓ | Q99720 | 1/20 | 0.73 |
| ▸ | MEN1 known ✓ | O00255 | 2/20 | 0.70 |
| ▸ | CXCR1 known ✓ | P25024 | 1/20 | 0.70 |
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 | |
|---|---|---|---|---|
| Water SCHEMBL11075532 | 1.00 | CYP3A4 (0.73) | CYP3A4LMNACYP51A1FYNNR1I2 | |
| Water SCHEMBL11068832 | 0.93 | CYP3A4 (0.69) | CYP3A4LMNACYP51A1FYNNR1I2 | |
| Water SCHEMBL11068830 | 0.93 | CYP3A4 (0.69) | CYP3A4LMNACYP51A1FYNNR1I2 | |
| SCHEMBL11070032 | 0.93 | CYP3A4 (0.72) | CYP3A4LMNACYP51A1FYNNR1I2 | |
| SCHEMBL11070030 | 0.93 | CYP3A4 (0.72) | CYP3A4LMNACYP51A1FYNNR1I2 | |
| SCHEMBL10499370 | 0.91 | CYP3A4 (0.78) | CYP3A4LMNACYP51A1FYNNR1I2 | |
| SCHEMBL10499368 | 0.91 | CYP3A4 (0.78) | CYP3A4LMNACYP51A1FYNNR1I2 | |
| SCHEMBL10669832 | 0.91 | CYP3A4 (0.67) | CYP3A4LMNACYP51A1FYNNR1I2 | |
| SCHEMBL10669833 | 0.91 | CYP3A4 (0.67) | CYP3A4LMNACYP51A1FYNNR1I2 | |
| SCHEMBL10669692 | 0.90 | CYP3A4 (0.68) | CYP3A4LMNACYP51A1FYNNR1I2 |
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-4267179-A | AS FUNGICIDES AND BACTERICIDES | JANSSEN PHARMACEUTICA, N.V. (BE) | 1981-05-12 | — | — | US | claimed |
| EP-0006711-A1 | Heterocyclic derivatives of (4-phenylpiperazin-1-yl-aryloxymethyl-1,3-dioxolan-2-yl)-methyl-1H-imidazoles and 1H-1,2,4-triazoles, processes for preparing them and compositions containing them | JANSSEN PHARMACEUTICA N.V. (BE) | 1980-01-09 | — | — | EP | claimed |
| US-4490530-A | ANTIFUNGAL, ANTIBACTERIAL | JANSSEN PHARMACEUTICA N.V. (BE) | 1984-12-25 | — | — | US | disclosed |
| US-4368200-A | BACTERICIDES, FUNGICIDES | JANSSEN PHARMACEUTICA N.V. (BE) | 1983-01-11 | — | — | US | disclosed |
| US-4267179-A | AS FUNGICIDES AND BACTERICIDES | JANSSEN PHARMACEUTICA, N.V. (BE) | 1981-05-12 | — | — | US | disclosed |