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 11)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ESR1 known ✓ | P03372 | 1/20 | 0.47 |
| ▸ | ESR2 known ✓ | Q92731 | 1/20 | 0.47 |
| ▸ | CA2 | P00918 | 2/20 | 0.95 |
| ▸ | CAMK2A | Q9UQM7 | 1/20 | 0.60 |
| ▸ | FNTA | P49354 | 1/20 | 0.54 |
| ▸ | FNTB | P49356 | 1/20 | 0.54 |
| ▸ | CTBP2 | P56545 | 1/20 | 0.48 |
| ▸ | ABAT | P80404 | 1/20 | 0.48 |
| ▸ | SHBG | P04278 | 1/20 | 0.47 |
| ▸ | NPC1 | O15118 | 1/20 | 0.47 |
| ▸ | RAB9A | P51151 | 1/20 | 0.47 |
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 | |
|---|---|---|---|---|
| SCHEMBL661973 | 0.98 | CA2 (1.00) | CA2CAMK2AFNTAFNTBCTBP2 | |
| Sulfuric Acid SCHEMBL22471751 | 0.89 | CA2 (0.83) | CA2CAMK2AFNTAFNTBCTBP2 | |
| SCHEMBL11290860 | 0.87 | CA2 (0.80) | CA2CAMK2A | |
| SCHEMBL5858885 | 0.86 | CA2 (0.77) | CA2CAMK2AESR1ESR2 | |
| Trifluoroacetic Acid SCHEMBL5657680 | 0.84 | CA2 (0.74) | CA2CAMK2AFNTAFNTBCTBP2 | |
| Phenol SCHEMBL29068273 | 0.82 | CA2 (0.72) | CA2CAMK2AFNTAFNTB | |
| SCHEMBL19307821 | 0.80 | CA2 (0.70) | CA2ESR1ESR2 | |
| SCHEMBL23582819 | 0.78 | CA2 (0.67) | CA2CAMK2A | |
| SCHEMBL4242578 | 0.78 | CA2 (0.67) | CA2ABAT | |
| SCHEMBL1272988 | 0.78 | CA2 (0.67) | CA2 |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-106029077-A | Pharmaceutical formulation containing thienotriazolodiazepine compounds | 翁科埃斯克斯有限公司 | 2016-10-12 | — | — | CN | disclosed |