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 12)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | GRIK1 known ✓ | P39086 | 1/20 | 0.54 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.59 |
| ▸ | CPA3 | P15088 | 3/20 | 0.53 |
| ▸ | CPA1 | P15085 | 2/20 | 0.52 |
| ▸ | FOLH1 | Q04609 | 1/20 | 0.52 |
| ▸ | CPB1 | P15086 | 1/20 | 0.52 |
| ▸ | CPB2 | Q96IY4 | 1/20 | 0.52 |
| ▸ | LAP3 | P28838 | 3/20 | 0.51 |
| ▸ | ERAP2 | Q6P179 | 2/20 | 0.51 |
| ▸ | ERAP1 | Q9NZ08 | 2/20 | 0.51 |
| ▸ | ANPEP | P15144 | 1/20 | 0.51 |
| ▸ | CNR2 | P34972 | 1/20 | 0.50 |
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 | |
|---|---|---|---|---|
| SCHEMBL1857365 | 0.98 | CYP1A2 (0.61) | CYP1A2GRIK1CPA3CPA1FOLH1 | |
| SCHEMBL7439419 | 0.91 | GRIK1 (0.64) | CYP1A2GRIK1CPA3CPA1FOLH1 | |
| SCHEMBL7439191 | 0.91 | GRIK1 (0.64) | CYP1A2GRIK1CPA3CPA1FOLH1 | |
| SCHEMBL7439193 | 0.91 | GRIK1 (0.64) | CYP1A2GRIK1CPA3CPA1FOLH1 | |
| SCHEMBL1860416 | 0.90 | GRIK1 (0.68) | CYP1A2GRIK1CPA3FOLH1CPB2 | |
| SCHEMBL3272788 | 0.90 | CYP1A2 (0.53) | CYP1A2GRIK1CPA3CPA1LAP3 | |
| SCHEMBL1862995 | 0.88 | GRIK1 (0.61) | CYP1A2GRIK1CPA3FOLH1CPB2 | |
| SCHEMBL1869110 | 0.88 | HDAC1 (0.59) | CYP1A2GRIK1CPA3LAP3ERAP2 | |
| SCHEMBL7350860 | 0.88 | CPA3 (0.71) | CYP1A2CPA3CPA1FOLH1 | |
| SCHEMBL16898110 | 0.88 | CYP1A2 (0.55) | CYP1A2GRIK1CPA3CPA1FOLH1 |
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 |
|---|---|---|---|---|---|---|---|
| WO-2009080722-A2 | CARBOXYLIC DERIVATIVES FOR USE IN THE TREATMENT OF CANCER | CRYSTAX PHARMACEUTICALS, S.L. (ES) | 2009-07-02 | — | — | WO | disclosed |