SCHEMBL845451

SCHEMBL845451

CCC(C)NC(=O)O[C@@H]1C[C@@H](C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)OCc4ccccc4)cc3)cc2)N(C(=O)OCc2ccccc2)C1

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
POLB P06746 2/20 0.57
LMNA P02545 2/20 0.43
KDM4E B2RXH2 1/20 0.43
MEN1 O00255 2/20 0.43
KMT2A Q03164 2/20 0.43
KDM1A O60341 1/20 0.41
RCOR1 Q9UKL0 1/20 0.41
HSD17B10 Q99714 1/20 0.39
NPSR1 Q6W5P4 1/20 0.39
CCNE1 P24864 1/20 0.38
CDK2 P24941 1/20 0.38
GSK3B P49841 1/20 0.38
TSHR P16473 2/20 0.37
ALDH1A1 P00352 1/20 0.37
CASP1 P29466 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.36
F10 P00742 2/20 0.36
GFER P55789 1/20 0.36
APOBEC3A P31941 1/20 0.36
APOBEC3G Q9HC16 1/20 0.36

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
SCHEMBL845455 0.96 POLB (0.50) POLBLMNAKDM4EMEN1KMT2A
SCHEMBL845136 0.93 POLB (0.59) POLBLMNAKDM4EMEN1KMT2A
SCHEMBL872849 0.88 POLB (0.49) POLBKDM4EMEN1KMT2AHSD17B10
SCHEMBL845654 0.87 POLB (0.59) POLBLMNAKDM4EMEN1KMT2A
SCHEMBL844848 0.85 POLB (0.72) POLBLMNAKDM4EMEN1KMT2A
SCHEMBL845132 0.85 POLB (0.72) POLBLMNAKDM4EMEN1KMT2A
SCHEMBL845357 0.85 POLB (0.72) POLBLMNAKDM4EMEN1KMT2A
SCHEMBL845105 0.85 POLB (0.56) POLBLMNAKDM4EMEN1KMT2A
SCHEMBL845529 0.81 POLB (0.56) POLBLMNAKDM4EMEN1KMT2A
SCHEMBL845487 0.81 POLB (0.56) POLBLMNAKDM4EMEN1KMT2A

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