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 19)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CA2 | P00918 | 18/20 | 0.55 |
| ▸ | CA1 | P00915 | 15/20 | 0.55 |
| ▸ | CA9 | Q16790 | 14/20 | 0.55 |
| ▸ | CA12 | O43570 | 13/20 | 0.55 |
| ▸ | CA5A | P35218 | 9/20 | 0.55 |
| ▸ | CA7 | P43166 | 8/20 | 0.55 |
| ▸ | CA5B | Q9Y2D0 | 8/20 | 0.55 |
| ▸ | CA4 | P22748 | 7/20 | 0.55 |
| ▸ | CA6 | P23280 | 6/20 | 0.55 |
| ▸ | CA14 | Q9ULX7 | 6/20 | 0.55 |
| ▸ | CA13 | Q8N1Q1 | 3/20 | 0.55 |
| ▸ | CA3 | P07451 | 3/20 | 0.55 |
| ▸ | PLA2G7 | Q13093 | 1/20 | 0.55 |
| ▸ | USP2 | O75604 | 1/20 | 0.52 |
| ▸ | TSHR | P16473 | 1/20 | 0.52 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.52 |
| ▸ | AGO2 | Q9UKV8 | 1/20 | 0.52 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.48 |
| ▸ | HTT | P42858 | 1/20 | 0.48 |
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 | |
|---|---|---|---|---|
| SCHEMBL19880 | 1.00 | CA2 (0.55) | CA2CA1CA9CA12CA5A | |
| SCHEMBL28022329 | 0.95 | CA2 (0.50) | CA2CA1CA9CA12CA5A | |
| Benzenesulfonamide SCHEMBL27357661 | 0.91 | CA2 (0.73) | CA2CA1CA9CA12CA5A | |
| SCHEMBL27491694 | 0.85 | CA2 (0.73) | CA2CA1CA9CA12CA5A | |
| SCHEMBL28554532 | 0.79 | SOS1 (0.56) | CA2CA1CA9CA12CA5A | |
| SCHEMBL202948 | 0.78 | CA2 (0.81) | CA2CA1CA9CA12CA5A | |
| SCHEMBL818508 | 0.77 | HTR6 (0.50) | TSHRALDH1A1 | |
| Benzenesulfonamide SCHEMBL1009443 | 0.74 | CA2 (0.94) | CA2CA1CA9CA12CA5A | |
| SCHEMBL20194 | 0.72 | ENPP2 (0.50) | — | |
| SCHEMBL1726649 | 0.72 | — | — |
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-104159901-B | Triazolopyridine oxazine derivatives | 默克专利股份公司 | 2016-10-26 | — | — | CN | disclosed |