SCHEMBL845568

SCHEMBL845568

O=C(Nc1ccc(/C=C/c2ccc(N(C(=O)c3ccsc3)C(=O)[C@@H]3CCCN3C(=O)c3ccsc3)cc2)cc1)[C@@H]1CCCN1C(=O)C1=CCC=C1

nearest known ligand 0.36

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
RHOC P08134 1/20 0.36
RHOA P61586 1/20 0.36
MAPT P10636 1/20 0.34
NPC1 O15118 1/20 0.32
KMT2A Q03164 2/20 0.32
HTT P42858 2/20 0.32
ALDH1A1 P00352 1/20 0.32
MAPK1 P28482 1/20 0.32
POLB P06746 2/20 0.31
CYP2C9 P11712 1/20 0.31
CYP2C19 P33261 1/20 0.31
NPSR1 Q6W5P4 1/20 0.31
PABPC1 P11940 1/20 0.31
APOBEC3A P31941 1/20 0.31
APOBEC3G Q9HC16 1/20 0.31
LMNA P02545 1/20 0.30

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
SCHEMBL845259 0.93 KMT2A (0.30) KMT2AALDH1A1POLB
SCHEMBL845438 0.92 RHOC (0.41) RHOCRHOAMAPTNPC1KMT2A
SCHEMBL845565 0.84 KMT2A (0.35) MAPTKMT2AALDH1A1POLB
SCHEMBL845541 0.81 RHOC (0.49) RHOCRHOAMAPTNPC1KMT2A
SCHEMBL845335 0.74 MAPT (0.57) MAPTHTTALDH1A1POLBNPSR1
SCHEMBL845229 0.70 RHOC (0.48) RHOCRHOAMAPTNPC1KMT2A
SCHEMBL871839 0.69 PSMB8 (0.39)
SCHEMBL845300 0.68 CYP2C9 (0.54) RHOCRHOAMAPTHTTALDH1A1
SCHEMBL873200 0.67 RHOC (0.48) RHOCRHOAMAPTNPC1KMT2A
SCHEMBL845599 0.67 RHOC (0.43) RHOCRHOANPC1HTTALDH1A1

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