SCHEMBL13458404

SCHEMBL13458404

Nc1ccccc1NC(=O)/C=C/c1ccc(C(CCCCl)C(=O)Nc2ccc(Br)cc2)cc1

nearest known ligand 0.52

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 16/20 0.52
HDAC3 O15379 6/20 0.52
HDAC8 Q9BY41 3/20 0.52
HDAC4 P56524 3/20 0.52
HDAC2 Q92769 3/20 0.52
HDAC7 Q8WUI4 1/20 0.52
HDAC10 Q969S8 1/20 0.52
HDAC11 Q96DB2 1/20 0.52
HDAC6 Q9UBN7 1/20 0.52
HDAC9 Q9UKV0 1/20 0.52
HDAC5 Q9UQL6 1/20 0.52
MEF2D Q14814 2/20 0.49
TRPA1 O75762 1/20 0.45
TRPM8 Q7Z2W7 1/20 0.45

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
SCHEMBL1966578 0.86 HDAC1 (0.52) HDAC1HDAC3HDAC8HDAC4HDAC2
SCHEMBL1966406 0.86 HDAC1 (0.52) HDAC1HDAC3HDAC8HDAC4HDAC2
SCHEMBL3226190 0.85 TRPA1 (0.41) HDAC1HDAC3HDAC8HDAC4HDAC2
SCHEMBL3226203 0.85 TRPA1 (0.41) HDAC1HDAC3HDAC8HDAC4HDAC2
SCHEMBL13458154 0.85 HDAC1 (0.54) HDAC1HDAC3HDAC8HDAC4HDAC2
SCHEMBL1965849 0.84 HDAC1 (0.62) HDAC1HDAC3HDAC8HDAC4HDAC2
SCHEMBL10039319 0.84 HDAC1 (0.50) HDAC1HDAC3HDAC8HDAC4HDAC2
SCHEMBL10039317 0.83 HDAC1 (0.48) HDAC1HDAC3HDAC8HDAC4HDAC2
SCHEMBL1964921 0.82 HDAC1 (0.63) HDAC1HDAC3HDAC8HDAC4HDAC2
SCHEMBL1964918 0.82 HDAC1 (0.63) HDAC1HDAC3HDAC8HDAC4HDAC2

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
WO-2010031708-A2 NOVEL ORTHO-AMINOANILIDES FOR THE TREATMENT OF CANCER F. HOFFMANN-LA ROCHE AG (CH) 2010-03-25 WO disclosed