SCHEMBL4721147

SCHEMBL4721147

COc1cccc(-c2cc(NC(C)(C)C)c(=O)n(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])n2)c1

nearest known ligand 0.54

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
MAPT P10636 11/20 0.49
MAPK1 P28482 3/20 0.49
TDP1 Q9NUW8 2/20 0.49
PKM P14618 2/20 0.49
LMNA P02545 2/20 0.49
NPSR1 Q6W5P4 3/20 0.44
MEN1 O00255 2/20 0.44
KMT2A Q03164 2/20 0.44
HPGD P15428 1/20 0.44
CYP1A1 P04798 1/20 0.43
CYP1A2 P05177 1/20 0.43
CYP1B1 Q16678 1/20 0.43
ALDH1A1 P00352 4/20 0.43
HTT P42858 1/20 0.43
HTR6 P50406 1/20 0.43
POLB P06746 2/20 0.42
SMN1; SMN2 Q16637 2/20 0.42
L3MBTL1 Q9Y468 1/20 0.41

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
SCHEMBL4719536 0.91 MAPT (0.51) MAPTMAPK1TDP1PKMLMNA
SCHEMBL4722243 0.89 MAPT (0.49) MAPTMAPK1TDP1PKMLMNA
SCHEMBL4722409 0.89 MAPT (0.53) MAPTMAPK1TDP1PKMLMNA
SCHEMBL4721108 0.89 MAPT (0.48) MAPTMAPK1TDP1PKMLMNA
SCHEMBL4722075 0.88 MEN1 (0.47) MAPTMAPK1TDP1PKMLMNA
SCHEMBL4724283 0.86 MAPT (0.50) MAPTMAPK1TDP1PKMLMNA
SCHEMBL4720027 0.86 MAPT (0.47) MAPTMAPK1TDP1PKMLMNA
SCHEMBL4719847 0.86 MAPT (0.46) MAPTMAPK1TDP1PKMLMNA
SCHEMBL4722671 0.86 MAPT (0.50) MAPTMAPK1TDP1PKMLMNA
SCHEMBL4720172 0.86 MAPT (0.54) MAPTMAPK1TDP1PKMLMNA

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
EP-1953147-A1 HETEROCYCLIC COMPOUND AND MEDICINAL APPLICATION THEREOF Japan Tobacco, Inc. (JP) 2008-08-06 EP disclosed