SCHEMBL845337

SCHEMBL845337

O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3ccccc3NCc3ccccn3)cc2)cc1)[C@@H]1CCCN1C(=O)c1ccccc1NCc1ccccn1

nearest known ligand 0.45

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 0.45
MAPK1 P28482 2/20 0.42
ALDH1A1 P00352 2/20 0.42
TRPV1 Q8NER1 2/20 0.41
PABPC1 P11940 1/20 0.41
LMNA P02545 2/20 0.40
CYP2C9 P11712 1/20 0.39
CYP2C19 P33261 1/20 0.39
KDM4E B2RXH2 1/20 0.39
AURKA O14965 1/20 0.39
AURKB Q96GD4 1/20 0.39
HTT P42858 1/20 0.38
NPC1 O15118 1/20 0.38

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
SCHEMBL13272423 0.98 GAA (0.43) GAAMAPK1ALDH1A1TRPV1PABPC1
SCHEMBL10119480 0.92 GAA (0.39) GAAMAPK1ALDH1A1TRPV1PABPC1
SCHEMBL845682 0.86 ALDH1A1 (0.54) GAAMAPK1ALDH1A1PABPC1LMNA
SCHEMBL845350 0.83 MAPK1 (0.49) GAAMAPK1ALDH1A1TRPV1PABPC1
SCHEMBL845371 0.82 ALDH1A1 (0.52) GAAMAPK1ALDH1A1PABPC1LMNA
SCHEMBL845043 0.82 ALDH1A1 (0.47) GAAMAPK1ALDH1A1TRPV1PABPC1
SCHEMBL845195 0.81 HCRTR1 (0.46) GAAMAPK1ALDH1A1PABPC1LMNA
SCHEMBL845027 0.80 ALDH1A1 (0.48) GAAALDH1A1TRPV1LMNACYP2C9
SCHEMBL845048 0.80 DGAT1 (0.50) GAAMAPK1ALDH1A1PABPC1LMNA
SCHEMBL845376 0.80 ALDH1A1 (0.44) ALDH1A1TRPV1KDM4E

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 3 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
EP-1893573-B1 INHIBITORS OF HCV REPLICATION BRISTOL MYERS SQUIBB CO (US) 2010-07-21 EP disclosed