SCHEMBL871645

SCHEMBL871645

O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3ccccc3Oc3ccccc3)cc2)cc1)[C@@H]1CCCN1OCc1ccccc1Oc1ccccc1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PABPC1 P11940 1/20 0.43
ALDH1A1 P00352 3/20 0.43
MAPK1 P28482 2/20 0.43
HTT P42858 1/20 0.43
CYP2C9 P11712 1/20 0.42
CYP2C19 P33261 1/20 0.42
KDM4E B2RXH2 1/20 0.42
LMNA P02545 1/20 0.42
NPSR1 Q6W5P4 3/20 0.41
CFD P00746 1/20 0.40
KLK7 P49862 1/20 0.40
GAA P10253 1/20 0.40
HSD17B10 Q99714 1/20 0.40
POLB P06746 1/20 0.40
EP300 Q09472 1/20 0.39
CREBBP Q92793 1/20 0.39
TSHR P16473 1/20 0.39
KDM1A O60341 1/20 0.39
RCOR1 Q9UKL0 1/20 0.39
MAPT P10636 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
SCHEMBL845021 0.89 ALDH1A1 (0.53) PABPC1ALDH1A1MAPK1HTTCYP2C9
SCHEMBL10119511 0.88 GAA (0.44) PABPC1ALDH1A1MAPK1HTTCYP2C9
SCHEMBL873862 0.81 ALDH1A1 (0.45) PABPC1ALDH1A1MAPK1HTTCYP2C9
SCHEMBL845567 0.81 ALDH1A1 (0.50) PABPC1ALDH1A1MAPK1HTTCYP2C9
SCHEMBL10119504 0.81 GAA (0.42) PABPC1ALDH1A1MAPK1HTTCYP2C9
SCHEMBL845005 0.80 KDM4E (0.54) PABPC1ALDH1A1CYP2C9CYP2C19KDM4E
SCHEMBL845284 0.79 MAPK1 (0.58) PABPC1ALDH1A1MAPK1HTTCYP2C9
SCHEMBL873858 0.79 GAA (0.42) PABPC1ALDH1A1MAPK1HTTCYP2C9
SCHEMBL845518 0.79 GAA (0.52) PABPC1ALDH1A1MAPK1HTTCYP2C9
SCHEMBL845312 0.78 GAA (0.60) PABPC1ALDH1A1MAPK1HTTCYP2C9

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
US-8143288-B2 Inhibitors of HCV replication BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-27 US disclosed