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 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | GRIA1 known ✓ | P42261 | 1/20 | 0.47 |
| ▸ | GRIA3 known ✓ | P42263 | 1/20 | 0.47 |
| ▸ | PDE4D known ✓ | Q08499 | 1/20 | 0.47 |
| ▸ | PIK3CD known ✓ | O00329 | 1/20 | 0.36 |
| ▸ | PIK3CA known ✓ | P42336 | 1/20 | 0.36 |
| ▸ | PIK3CB known ✓ | P42338 | 1/20 | 0.36 |
| ▸ | PARP1 known ✓ | P09874 | 1/20 | 0.35 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.35 |
| ▸ | MCL1 | Q07820 | 4/20 | 0.43 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.43 |
| ▸ | KDM4E | B2RXH2 | 2/20 | 0.43 |
| ▸ | HPGD | P15428 | 2/20 | 0.43 |
| ▸ | LRRK2 | Q5S007 | 2/20 | 0.39 |
| ▸ | GAA | P10253 | 2/20 | 0.38 |
| ▸ | HTT | P42858 | 2/20 | 0.38 |
| ▸ | GALR3 | O60755 | 1/20 | 0.38 |
| ▸ | ATM | Q13315 | 1/20 | 0.38 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.38 |
| ▸ | GABRG2 | P18507 | 1/20 | 0.37 |
| ▸ | GABRB3 | P28472 | 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 | |
|---|---|---|---|---|
| SCHEMBL2918049 | 1.00 | GRIA1 (0.47) | GRIA1GRIA3PDE4DMCL1ALDH1A1 | |
| SCHEMBL6686812 | 0.95 | GRIA1 (0.47) | GRIA1GRIA3PDE4DMCL1ALDH1A1 | |
| SCHEMBL1882884 | 0.92 | GRIA1 (0.47) | GRIA1GRIA3PDE4DMCL1ALDH1A1 | |
| SCHEMBL6698453 | 0.89 | GRIA1 (0.47) | GRIA1GRIA3PDE4DMCL1ALDH1A1 | |
| SCHEMBL6680176 | 0.88 | LRRK2 (0.44) | GRIA1GRIA3PDE4DMCL1ALDH1A1 | |
| SCHEMBL6695728 | 0.88 | MCL1 (0.45) | GRIA1GRIA3PDE4DMCL1ALDH1A1 | |
| SCHEMBL6691807 | 0.87 | PTGS2 (0.43) | GRIA1GRIA3PDE4D | |
| SCHEMBL3668802 | 0.87 | PRMT5 (0.38) | GRIA1GRIA3PDE4DMCL1ALDH1A1 | |
| SCHEMBL6674051 | 0.86 | PARP1 (0.39) | GRIA1GRIA3PDE4DMCL1LRRK2 | |
| SCHEMBL6677166 | 0.86 | GRIA1 (0.40) | GRIA1GRIA3PDE4DMCL1ALDH1A1 |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1871369-A2 | DIHYDROPYRIDINE COMPOUNDS AND COMPOSITIONS FOR HEADACHES | Eisai Co., Ltd. (JP) | 2008-01-02 | — | — | EP | disclosed |
| WO-2006107860-A2 | DIHYDROPYRIDINE COMPOUNDS AND COMPOSITIONS FOR HEADACHES | EISAI CO., LTD. (JP) | 2006-10-12 | — | — | WO | disclosed |