SCHEMBL44856

SCHEMBL44856

COc1ccccc1NC(=O)NCc1cccc(-c2cn3cc(C)sc3n2)c1

nearest known ligand 0.51

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
F3 P13726 2/20 0.51
HDAC1 Q13547 2/20 0.46
HDAC6 Q9UBN7 2/20 0.46
HDAC11 Q96DB2 1/20 0.46
TP53 P04637 2/20 0.45
MAPT P10636 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
PKM P14618 2/20 0.43
WDR5 P61964 2/20 0.43
POLB P06746 2/20 0.43
LMNA P02545 1/20 0.43
GAA P10253 1/20 0.43
EPHB4 P54760 1/20 0.42
NAMPT P43490 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
SCHEMBL44674 0.86 MAPT (0.52) F3TP53MAPTSMN1; SMN2PKM
SCHEMBL44054 0.81 MAPT (0.53) TP53MAPTSMN1; SMN2LMNA
SCHEMBL38543 0.80 WDR5 (0.45) MAPTWDR5POLBGAA
SCHEMBL44483 0.80 RAB9A (0.52) TP53MAPTSMN1; SMN2EPHB4NAMPT
SCHEMBL44862 0.79 GAA (0.47) TP53MAPTSMN1; SMN2WDR5POLB
SCHEMBL45277 0.77 TP53 (0.49) TP53MAPTWDR5POLBLMNA
SCHEMBL45795 0.75 CHRM3 (0.49) TP53MAPTSMN1; SMN2WDR5LMNA
SCHEMBL44645 0.74 WDR5 (0.51) MAPTWDR5POLBLMNA
SCHEMBL13844857 0.74 WDR5 (0.51) TP53WDR5POLBEPHB4
SCHEMBL44398 0.73 CHRM3 (0.52) HDAC1TP53WDR5

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
WO-2011137587-A1 CYTOKINE INHIBITORS HUTCHISON MEDIPHARMA LIMITED (CN) 2011-11-10 WO claimed
WO-2011137587-A1 CYTOKINE INHIBITORS HUTCHISON MEDIPHARMA LIMITED (CN) 2011-11-10 WO disclosed
WO-2011137587-A1 CYTOKINE INHIBITORS HUTCHISON MEDIPHARMA LIMITED (CN) 2011-11-10 WO disclosed