SCHEMBL1380574

SCHEMBL1380574

N[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1S(=O)(=O)/C=C/c1ccccc1

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
FKBP1A P62942 6/20 0.57
ITGB2 P05107 1/20 0.44
ICAM1 P05362 1/20 0.44
ITGAL P20701 1/20 0.44
DPP3 Q9NY33 4/20 0.44
HDAC3 O15379 4/20 0.43
HDAC4 P56524 4/20 0.43
HDAC1 Q13547 4/20 0.43
HDAC7 Q8WUI4 4/20 0.43
HDAC2 Q92769 4/20 0.43
HDAC10 Q969S8 4/20 0.43
HDAC11 Q96DB2 4/20 0.43
HDAC8 Q9BY41 4/20 0.43
HDAC6 Q9UBN7 4/20 0.43
HDAC9 Q9UKV0 4/20 0.43
HDAC5 Q9UQL6 4/20 0.43
CYP2C19 P33261 1/20 0.43
DPP4 P27487 1/20 0.42
KRAS P01116 1/20 0.42
SOS1 Q07889 1/20 0.42

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
SCHEMBL8268308 0.90 FKBP1A (0.55) FKBP1AITGB2ICAM1ITGALDPP3
SCHEMBL630918 0.87 FKBP1A (0.45) FKBP1AITGB2ICAM1ITGALHDAC3
SCHEMBL1384829 0.85 KMT2A (0.50) FKBP1AITGB2ICAM1ITGALDPP3
SCHEMBL1383977 0.85 KMT2A (0.50) FKBP1AITGB2ICAM1ITGALDPP3
SCHEMBL1385938 0.79 F2 (0.51) MEN1LMNAMAPTKMT2A
SCHEMBL1380411 0.79 F2 (0.51) MEN1LMNAMAPTKMT2A
SCHEMBL1381877 0.78 ITGB2 (0.42) ITGB2ICAM1ITGALDPP3CYP2C19
SCHEMBL13206955 0.75 ITGB2 (0.52) ITGB2ICAM1ITGALDPP3MEN1
SCHEMBL631002 0.75 ITGB2 (0.52) ITGB2ICAM1ITGALDPP3MEN1
SCHEMBL629768 0.75 ITGB2 (0.52) ITGB2ICAM1ITGALDPP3MEN1

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
JP-4812758-B2 2011-11-09 JP claimed