SCHEMBL845216

SCHEMBL845216

CC(C)(C)OC(=O)N(C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccc(/C=C/c2ccc(N(C(=O)OC(C)(C)C)C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)cc2)cc1

nearest known ligand 0.46

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 2/20 0.46
UCHL1 P09936 5/20 0.45
LMNA P02545 1/20 0.44
NPSR1 Q6W5P4 1/20 0.44
POLB P06746 1/20 0.44
HSD17B10 Q99714 1/20 0.43
USP30 Q70CQ3 9/20 0.43
KDM4E B2RXH2 1/20 0.42
RAB9A P51151 1/20 0.42
L3MBTL1 Q9Y468 1/20 0.42
MEN1 O00255 2/20 0.42
KMT2A Q03164 2/20 0.42
ALDH1A1 P00352 1/20 0.42
EPHX2 P34913 1/20 0.40

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
SCHEMBL845227 0.76 NPC1 (0.76) NPC1LMNANPSR1POLBUSP30
SCHEMBL10281278 0.76 NPC1 (0.76) NPC1LMNANPSR1POLBUSP30
SCHEMBL10299164 0.76 NPC1 (0.76) NPC1LMNANPSR1POLBUSP30
SCHEMBL26364450 0.74 USP30 (0.51) NPC1UCHL1LMNANPSR1HSD17B10
SCHEMBL26364434 0.74 USP30 (0.51) NPC1UCHL1LMNANPSR1HSD17B10
SCHEMBL3835668 0.74 USP30 (0.55) NPC1UCHL1LMNANPSR1HSD17B10
SCHEMBL26364407 0.74 USP30 (0.51) NPC1UCHL1LMNANPSR1HSD17B10
SCHEMBL13375890 0.73 ALDH1A1 (0.53) NPC1UCHL1LMNANPSR1POLB
SCHEMBL3847566 0.73 ALDH1A1 (0.53) NPC1UCHL1LMNANPSR1POLB
SCHEMBL3830118 0.73 UCHL1 (0.49) NPC1UCHL1LMNANPSR1HSD17B10

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