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 13)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | HTR2A known ✓ | P28223 | 1/20 | 0.54 |
| ▸ | ADRA1A known ✓ | P35348 | 1/20 | 0.54 |
| ▸ | OPRK1 known ✓ | P41145 | 1/20 | 0.54 |
| ▸ | PDE4D known ✓ | Q08499 | 1/20 | 0.54 |
| ▸ | PTAFR | P25105 | 17/20 | 0.71 |
| ▸ | GABRA1 | P14867 | 3/20 | 0.60 |
| ▸ | GABRA5 | P31644 | 3/20 | 0.60 |
| ▸ | GABRA3 | P34903 | 3/20 | 0.60 |
| ▸ | GABRA2 | P47869 | 3/20 | 0.60 |
| ▸ | GABRB2 | P47870 | 2/20 | 0.60 |
| ▸ | GABRG2 | P18507 | 1/20 | 0.54 |
| ▸ | GABRB3 | P28472 | 1/20 | 0.54 |
| ▸ | TSHR | P16473 | 1/20 | 0.53 |
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 | |
|---|---|---|---|---|
| SCHEMBL9386163 | 0.99 | PTAFR (0.72) | PTAFRGABRA1GABRA5GABRA3GABRA2 | |
| SCHEMBL9379596 | 0.90 | PTAFR (0.72) | PTAFRGABRA1GABRA5GABRA3GABRA2 | |
| SCHEMBL9378873 | 0.85 | PTAFR (0.76) | PTAFR | |
| SCHEMBL9379492 | 0.83 | PTAFR (1.00) | PTAFRGABRA1GABRA5GABRA3GABRA2 | |
| SCHEMBL9382835 | 0.81 | PTAFR (0.86) | PTAFRGABRA1GABRA5GABRA3GABRA2 | |
| SCHEMBL9380462 | 0.80 | PTAFR (0.71) | PTAFRGABRA1GABRA5GABRA3GABRA2 | |
| SCHEMBL9380367 | 0.80 | PTAFR (0.73) | PTAFRGABRA1GABRA5GABRA3GABRA2 | |
| SCHEMBL9380344 | 0.79 | PTAFR (1.00) | PTAFRGABRA1GABRA5GABRA3GABRA2 | |
| SCHEMBL9378749 | 0.79 | PTAFR (0.79) | PTAFRGABRA1GABRA5GABRA3GABRA2 | |
| SCHEMBL7722603 | 0.78 | GABRA1 (0.78) | PTAFRGABRA1GABRA5GABRA3GABRA2 |
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-0320992-B1 | Triazolodiazepine derivatives | HOFFMANN LA ROCHE (CH) | 1994-07-27 | — | — | EP | disclosed |
| US-4959361-A | Triazolo(4,3-A)(1,4)benzodiazepines and thieno (3,2-F)(1,2,4)triazolo(4,3-A)(1,4)diazepine compounds which have useful activity as platelet activating factor (PAF) antagonists | HOFFMANN-LA ROCHE INC. (US) | 1990-09-25 | — | — | US | disclosed |
| EP-0320992-A2 | Triazolodiazepine derivatives | F. HOFFMANN-LA ROCHE AG (CH) | 1989-06-21 | — | — | EP | disclosed |