SCHEMBL844882

SCHEMBL844882

O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)COc3ccccc3)cc2)cc1)[C@@H]1CCCN1C(=O)COc1ccccc1

nearest known ligand 0.59

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PABPC1 P11940 1/20 0.59
ALDH1A1 P00352 3/20 0.54
MAPK1 P28482 1/20 0.54
HTT P42858 1/20 0.54
LMNA P02545 2/20 0.54
KDM4E B2RXH2 1/20 0.54
CYP2C9 P11712 1/20 0.53
CYP2C19 P33261 1/20 0.53
CPT2 P23786 6/20 0.50
CPT1A P50416 6/20 0.50
NPSR1 Q6W5P4 2/20 0.50
POLB P06746 1/20 0.49
EP300 Q09472 1/20 0.48
CREBBP Q92793 1/20 0.48
GAA P10253 1/20 0.47
HSD17B10 Q99714 1/20 0.46

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
SCHEMBL844903 0.88 EP300 (0.51) PABPC1ALDH1A1MAPK1HTTLMNA
SCHEMBL845206 0.84 CYP2C9 (0.52) PABPC1ALDH1A1MAPK1HTTLMNA
SCHEMBL845226 0.84 ALDH1A1 (0.56) PABPC1ALDH1A1MAPK1HTTLMNA
SCHEMBL13272444 0.84 ALDH1A1 (0.56) PABPC1ALDH1A1MAPK1HTTLMNA
SCHEMBL1030175 0.84 ALDH1A1 (0.56) PABPC1ALDH1A1MAPK1HTTLMNA
SCHEMBL845111 0.84 ALDH1A1 (0.56) PABPC1ALDH1A1MAPK1HTTLMNA
SCHEMBL845205 0.84 ALDH1A1 (0.56) PABPC1ALDH1A1MAPK1HTTLMNA
SCHEMBL15116912 0.84 ALDH1A1 (0.56) PABPC1ALDH1A1MAPK1HTTLMNA
SCHEMBL873777 0.84 EP300 (0.49) PABPC1ALDH1A1LMNACYP2C19CPT2
SCHEMBL845567 0.83 ALDH1A1 (0.50) PABPC1ALDH1A1MAPK1HTTLMNA

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.

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