SCHEMBL845391

SCHEMBL845391

Cn1cnc(CC(=O)N2CCC[C@H]2C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4cn(C)cn4)cc3)cc2)c1

nearest known ligand 0.42

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 0.42
PABPC1 P11940 1/20 0.42
ALDH1A1 P00352 3/20 0.41
HCRTR1 O43613 2/20 0.41
HCRTR2 O43614 2/20 0.41
CYP2C9 P11712 1/20 0.41
CYP2C19 P33261 1/20 0.41
LMNA P02545 2/20 0.40
NPC1 O15118 1/20 0.40
KDM4E B2RXH2 1/20 0.40
MAPK1 P28482 2/20 0.40
TP53 P04637 1/20 0.40
HTT P42858 1/20 0.40
EP300 Q09472 2/20 0.39
CREBBP Q92793 2/20 0.39
TRHR P34981 1/20 0.39
POLB P06746 1/20 0.39
MEN1 O00255 1/20 0.39
KMT2A Q03164 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
SCHEMBL845554 0.94 GAA (0.39) GAAPABPC1ALDH1A1HCRTR1HCRTR2
SCHEMBL844906 0.83 HCRTR1 (0.44) GAAPABPC1ALDH1A1HCRTR1HCRTR2
SCHEMBL14648097 0.82 HCRTR1 (0.42) GAAPABPC1ALDH1A1HCRTR1HCRTR2
SCHEMBL845195 0.82 HCRTR1 (0.46) GAAPABPC1ALDH1A1HCRTR1HCRTR2
SCHEMBL845393 0.80 GAA (0.47) GAAPABPC1ALDH1A1HCRTR1HCRTR2
SCHEMBL845251 0.80 PABPC1 (0.50) GAAPABPC1ALDH1A1CYP2C9CYP2C19
SCHEMBL845237 0.79 ALDH1A1 (0.45) GAAPABPC1ALDH1A1HCRTR1HCRTR2
SCHEMBL845164 0.79 ALDH1A1 (0.44) PABPC1ALDH1A1HCRTR1HCRTR2CYP2C9
SCHEMBL845286 0.78 ALDH1A1 (0.48) GAAPABPC1ALDH1A1HCRTR1HCRTR2
SCHEMBL845226 0.78 ALDH1A1 (0.56) PABPC1ALDH1A1HCRTR1HCRTR2CYP2C9

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