SCHEMBL436391

SCHEMBL436391

CO/N=C(\COc1ccc(COc2ccc(CCC(=O)[O-])c(F)c2)cc1)c1ccc(C#N)cc1.[Na+]

nearest known ligand 0.46

Known targets — ChEMBL curated mechanism

ABCC8ACEADORA1ADORA2AADORA2BADORA3ALDH5A1ALOX5ALOX5APATP4AATP4BBRAFCA1CA12CA2CA4CYSLTR1DHFRDPEP1EDNRAEDNRBESR2F10FDPSFGF1GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGARTGNRHRGSC1HMGCRIMPDH1IMPDH2KCNJ11LY96NOD2NR3C1NS3NS4ANS5bP2RY1P2RY12P2RY2P2RY4P2RY6PBP2XPDE3APDE3BPDE4APDE4BPDE4CPDE4DPDK1PDK2PDK3PDK4PPARGPPATPTGIRPTGS1PTGS2RAF1RYR1RYR3SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASERPINC1SLC12A1SLC12A3SYKTHRATHRBTLR3TLR4TLR9TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYMSVKORC1XDHblablaIMP-1blaOXA-33blaOXA-58blaT-3blaT-4blaT-5blaT-6dacAdacBdacCfolAfolPfolP1ftsIfusAgaggyrAgyrBmecAmrcAmrcBmrdApbp1apbp1bpbp2pbp2apbp2bpbp3pbp4pbpApbpBpbpCpbpFpolponBrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpoArpoBrpoCrpoZrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO

The experimentally established mechanism targets of None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
FFAR1 O14842 7/20 0.46
RAB9A P51151 1/20 0.44
SMPD1 P17405 1/20 0.39
FFAR4 Q5NUL3 2/20 0.39
SPHK2 Q9NRA0 2/20 0.38
SPHK1 Q9NYA1 2/20 0.38
MAOB P27338 3/20 0.36
MAOA P21397 2/20 0.36
PDCD1 Q15116 1/20 0.36
CD274 Q9NZQ7 1/20 0.36

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.

Compoundsimilaritytop predictedshared targets
SCHEMBL433954 0.91 FFAR1 (0.49) FFAR1RAB9AFFAR4MAOB
SCHEMBL15239614 0.91 FFAR1 (0.48) FFAR1RAB9AFFAR4MAOBMAOA
SCHEMBL15239615 0.91 FFAR1 (0.48) FFAR1RAB9AFFAR4MAOBMAOA
SCHEMBL434212 0.89 FFAR1 (0.58) FFAR1FFAR4MAOBMAOA
SCHEMBL434213 0.89 FFAR1 (0.58) FFAR1FFAR4MAOBMAOA
SCHEMBL22668386 0.87 RAB9A (0.46) FFAR1RAB9ASMPD1SPHK2SPHK1
SCHEMBL435299 0.82 FFAR1 (0.55) FFAR1RAB9AFFAR4
SCHEMBL435298 0.82 FFAR1 (0.55) FFAR1RAB9AFFAR4
SCHEMBL15239059 0.82 FFAR1 (0.50) FFAR1RAB9ASMPD1FFAR4MAOB
SCHEMBL10259713 0.82 FFAR1 (0.50) FFAR1RAB9ASMPD1FFAR4MAOB

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.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2595952-B1 AGONISTS OF GPR40 CONNEXIOS LIFE SCIENCES PVT LTD (IN) 2020-11-18 EP disclosed