SCHEMBL28408769

SCHEMBL28408769

CCCCCCCC/C=C/CCCCCCCCN1CC(C(=O)[O-])CC1=O.[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
ALOX5 known ✓ P09917 2/20 0.39
L3MBTL1 Q9Y468 1/20 0.46
MEN1 O00255 1/20 0.44
CYP2C19 P33261 1/20 0.44
KMT2A Q03164 1/20 0.44
MGLL Q99685 2/20 0.43
FAAH O00519 1/20 0.43
FABP3 P05413 7/20 0.42
EPHX2 P34913 1/20 0.39
GBA1 P04062 1/20 0.39

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
SCHEMBL688297 0.87 POLB (0.49) L3MBTL1MEN1CYP2C19KMT2AMGLL
SCHEMBL1360713 0.87 POLB (0.49) L3MBTL1MEN1CYP2C19KMT2AMGLL
SCHEMBL10924502 0.87 L3MBTL1 (0.58) L3MBTL1MEN1CYP2C19KMT2AGBA1
Monoethanolamine SCHEMBL2889305 0.81 L3MBTL1 (0.43) L3MBTL1MEN1CYP2C19KMT2AMGLL
SCHEMBL2889307 0.81 POLB (0.49) L3MBTL1MEN1CYP2C19KMT2AMGLL
Glycerin SCHEMBL3844851 0.80 POLB (0.45) L3MBTL1MEN1CYP2C19KMT2AMGLL
SCHEMBL3825321 0.80 MEN1 (0.47) L3MBTL1MEN1CYP2C19KMT2AMGLL
SCHEMBL3825328 0.80 MEN1 (0.47) L3MBTL1MEN1CYP2C19KMT2AMGLL
SCHEMBL1361571 0.80 L3MBTL1 (0.42) L3MBTL1MEN1CYP2C19KMT2AMGLL
SCHEMBL3828270 0.78 ALDH1A1 (0.43) L3MBTL1MEN1CYP2C19KMT2AMGLL

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
CN-111118901-A Textile fabric with antibacterial and anti-inflammatory functions 白中华 2020-05-08 CN disclosed