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 14)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | DRD2 known ✓ | P14416 | 2/20 | 0.38 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.39 |
| ▸ | LOX | P28300 | 1/20 | 0.39 |
| ▸ | LOXL2 | Q9Y4K0 | 1/20 | 0.39 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.38 |
| ▸ | GAA | P10253 | 2/20 | 0.38 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.38 |
| ▸ | CA1 | P00915 | 1/20 | 0.38 |
| ▸ | CA2 | P00918 | 1/20 | 0.38 |
| ▸ | ENPP2 | Q13822 | 2/20 | 0.38 |
| ▸ | KIF11 | P52732 | 1/20 | 0.37 |
| ▸ | G6PD | P11413 | 1/20 | 0.37 |
| ▸ | IDE | P14735 | 1/20 | 0.37 |
| ▸ | PNMT | P11086 | 1/20 | 0.37 |
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 | |
|---|---|---|---|---|
| SCHEMBL12459513 | 0.98 | SMN1; SMN2 (0.40) | SMN1; SMN2LOXLOXL2ALDH1A1GAA | |
| SCHEMBL10051059 | 0.81 | CA1 (0.55) | SMN1; SMN2LOXLOXL2ALDH1A1GAA | |
| Water SCHEMBL27737256 | 0.79 | PSIP1 (0.54) | SMN1; SMN2ALDH1A1GAACA1CA2 | |
| SCHEMBL13576379 | 0.77 | PSIP1 (0.56) | SMN1; SMN2ALDH1A1GAACA1CA2 | |
| SCHEMBL27857408 | 0.76 | CA2 (0.70) | CA1CA2 | |
| SCHEMBL8269176 | 0.75 | L3MBTL1 (0.52) | SMN1; SMN2GAACA1CA2PNMT | |
| SCHEMBL4445490 | 0.75 | RAB9A (0.54) | SMN1; SMN2LOXALDH1A1HSD17B10G6PD | |
| SCHEMBL6243674 | 0.75 | KCNH2 (0.50) | LOXL2 | |
| SCHEMBL12808 | 0.73 | KMT2A (0.57) | SMN1; SMN2ALDH1A1 | |
| SCHEMBL2642596 | 0.73 | TNNI3K (0.41) | SMN1; SMN2LOXLOXL2ALDH1A1GAA |
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 9 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-101248048-B | Imidazole based LXR modulators | EXELIXIS INC | 2013-08-28 | — | — | CN | disclosed |
| CN-101248049-B | Imidazole based lxr modulators | EXELIXIS INC | 2013-08-28 | — | — | CN | disclosed |
| CN-102516161-A | Pyridine and pyrimidine derivatives as mglur2 antagonists | HOFFMANN LA ROCHE | 2012-06-27 | — | — | CN | disclosed |
| CN-101415681-A | Pyridine and pyrimidine derivatives as mGluR2 antagonists | HOFFMANN LA ROCHE (CH) | 2009-04-22 | — | — | CN | disclosed |
| CN-101248048-A | Imidazole based LXR modulators | EXELIXIS INC (US) | 2008-08-20 | — | — | CN | disclosed |
| CN-101248049-A | Imidazole based LXR modulators | EXELIXIS INC (US) | 2008-08-20 | — | — | CN | disclosed |
| CN-101048407-A | Bicyclic heteroaryl PDE4B inhibitors | PLEXXIKON INC (US) | 2007-10-03 | — | — | CN | disclosed |
| CN-1922151-A | Substituted azole derivatives, compositions, and methods of use | TRANSTECH PHARMA INC (US) | 2007-02-28 | — | — | CN | disclosed |
| CN-1747936-A | Substituted azole derivatives as therapeutic agents | TRANSTECH PHARMA INC (US) | 2006-03-15 | — | — | CN | disclosed |