SCHEMBL1245255

SCHEMBL1245255

Cc1onc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OCCc1cccc(Br)c1

nearest known ligand 0.43

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
LPAR1 Q92633 3/20 0.43
SCN9A Q15858 8/20 0.42
ENPP2 Q13822 1/20 0.41
NPSR1 Q6W5P4 1/20 0.41
LPAR3 Q9UBY5 2/20 0.41
LPAR2 Q9HBW0 1/20 0.41
SCN5A Q14524 6/20 0.40
MGLL Q99685 1/20 0.40
ALDH1A1 P00352 2/20 0.38
ROCK2 O75116 1/20 0.37
KMT2A Q03164 1/20 0.36
TDP1 Q9NUW8 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
SCHEMBL1247418 0.90 LPAR1 (0.48) LPAR1SCN9AENPP2NPSR1LPAR3
SCHEMBL1247197 0.87 NTRK1 (0.41) LPAR1SCN9AENPP2NPSR1SCN5A
SCHEMBL1247169 0.86 MGLL (0.52) LPAR1SCN9AENPP2NPSR1SCN5A
SCHEMBL2338531 0.86 LPAR1 (0.61) LPAR1ENPP2LPAR3LPAR2MGLL
SCHEMBL1247293 0.84 SCN9A (0.52) LPAR1SCN9AENPP2NPSR1LPAR3
SCHEMBL1246325 0.83 SCN9A (0.46) LPAR1SCN9AENPP2NPSR1LPAR3
SCHEMBL11895499 0.82 LPAR1 (0.61) LPAR1SCN9ANPSR1LPAR3LPAR2
SCHEMBL1245362 0.82 SCN9A (0.57) LPAR1SCN9ANPSR1LPAR3LPAR2
SCHEMBL1247570 0.81 SCN9A (0.46) LPAR1SCN9AENPP2NPSR1LPAR3
SCHEMBL1245272 0.81 SCN9A (0.45) LPAR1SCN9AENPP2NPSR1LPAR3

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
EP-2462128-A2 COMPOUNDS AS LYSOPHOSPHATIDIC ACID RECEPTOR ANTAGONISTS Amira Pharmaceuticals, Inc. (US) 2012-06-13 EP claimed
WO-2011017350-A2 COMPOUNDS AS LYSOPHOSPHATIDIC ACID RECEPTOR ANTAGONISTS AMIRA PHARMACEUTICALS, INC. (US) 2011-02-10 WO claimed