SCHEMBL845353

SCHEMBL845353

O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3OCc3ccccc3)cc2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1OCc1ccccc1

nearest known ligand 0.52

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 1/20 0.52
LMNA P02545 1/20 0.52
HSD17B10 Q99714 1/20 0.49
ALDH1A1 P00352 3/20 0.49
TSHR P16473 2/20 0.49
KDM1A O60341 1/20 0.49
RCOR1 Q9UKL0 1/20 0.49
NPSR1 Q6W5P4 1/20 0.49
APP P05067 5/20 0.48
L3MBTL1 Q9Y468 1/20 0.48
GAA P10253 1/20 0.46
PABPC1 P11940 1/20 0.46
CYP2C9 P11712 1/20 0.45
CYP2C19 P33261 1/20 0.45
MAPK1 P28482 1/20 0.44

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
SCHEMBL872535 0.92 KDM4E (0.46) KDM4ELMNAHSD17B10ALDH1A1TSHR
SCHEMBL845305 0.89 GAA (0.58) KDM4ELMNAALDH1A1TSHRL3MBTL1
SCHEMBL845279 0.88 ALDH1A1 (0.53) KDM4ELMNAALDH1A1NPSR1APP
SCHEMBL845567 0.88 ALDH1A1 (0.50) KDM4ELMNAALDH1A1NPSR1GAA
SCHEMBL845503 0.88 SGMS2 (0.52) KDM4ELMNAHSD17B10ALDH1A1TSHR
SCHEMBL845618 0.87 MAPK1 (0.56) LMNAALDH1A1NPSR1GAAPABPC1
SCHEMBL15116912 0.85 ALDH1A1 (0.56) KDM4ELMNAHSD17B10ALDH1A1KDM1A
SCHEMBL845111 0.85 ALDH1A1 (0.56) KDM4ELMNAHSD17B10ALDH1A1KDM1A
SCHEMBL845205 0.85 ALDH1A1 (0.56) KDM4ELMNAHSD17B10ALDH1A1KDM1A
SCHEMBL845226 0.85 ALDH1A1 (0.56) KDM4ELMNAHSD17B10ALDH1A1KDM1A

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
EP-1893573-B1 INHIBITORS OF HCV REPLICATION BRISTOL MYERS SQUIBB CO (US) 2010-07-21 EP disclosed