SCHEMBL845527

SCHEMBL845527

O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)C3CC(=O)N(Cc4cccs4)C3)cc2)cc1)[C@@H]1CCCN1C(=O)C1CC(=O)N(Cc2cccs2)C1

nearest known ligand 0.51

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
L3MBTL1 Q9Y468 2/20 0.51
RXFP3 Q9NSD7 1/20 0.49
MAPK1 P28482 1/20 0.46
ALDH1A1 P00352 4/20 0.46
SMN1; SMN2 Q16637 3/20 0.46
HTT P42858 1/20 0.46
MAPT P10636 4/20 0.42
NPSR1 Q6W5P4 2/20 0.41
PKM P14618 1/20 0.40
NPC1 O15118 2/20 0.39
RAB9A P51151 2/20 0.39
LMNA P02545 1/20 0.39
GLA P06280 1/20 0.39
GAA P10253 1/20 0.39

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
SCHEMBL845806 0.95 L3MBTL1 (0.46) L3MBTL1RXFP3MAPK1ALDH1A1SMN1; SMN2
SCHEMBL845545 0.92 L3MBTL1 (0.45) L3MBTL1RXFP3MAPK1ALDH1A1SMN1; SMN2
SCHEMBL13272274 0.91 L3MBTL1 (0.43) L3MBTL1RXFP3MAPK1ALDH1A1SMN1; SMN2
SCHEMBL845812 0.88 L3MBTL1 (0.41) L3MBTL1RXFP3MAPK1ALDH1A1SMN1; SMN2
SCHEMBL844852 0.85 L3MBTL1 (0.63) L3MBTL1RXFP3MAPK1ALDH1A1SMN1; SMN2
SCHEMBL871476 0.77 RXFP3 (0.53) L3MBTL1RXFP3MAPK1ALDH1A1SMN1; SMN2
SCHEMBL845235 0.77 MAPK1 (0.52) L3MBTL1MAPK1ALDH1A1SMN1; SMN2HTT
SCHEMBL13272192 0.77 MAPK1 (0.52) L3MBTL1MAPK1ALDH1A1SMN1; SMN2HTT
SCHEMBL844889 0.76 RXFP3 (0.51) L3MBTL1RXFP3ALDH1A1SMN1; SMN2HTT
SCHEMBL844884 0.76 HTT (0.48) MAPK1ALDH1A1HTTNPC1LMNA

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