SCHEMBL5540385

SCHEMBL5540385

O=C(O)CNc1cccc(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1.O=C(O)CNc1ccccc1

nearest known ligand 0.52

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALOX5 P09917 5/20 0.52
AKR1C3 P42330 1/20 0.47
MAPT P10636 4/20 0.46
ALDH1A1 P00352 2/20 0.46
CES2 O00748 1/20 0.46
CES1 P23141 1/20 0.46
TP53 P04637 1/20 0.44
NPC1 O15118 1/20 0.44
PKM P14618 1/20 0.44
RAB9A P51151 1/20 0.44
PAX8 Q06710 1/20 0.44
HDAC1 Q13547 1/20 0.43
CCNA2 P20248 1/20 0.43
CDK2 P24941 1/20 0.43
MEN1 O00255 1/20 0.43
MAPK1 P28482 1/20 0.43
HTT P42858 1/20 0.43
KMT2A Q03164 1/20 0.43
TDP1 Q9NUW8 1/20 0.43

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
SCHEMBL7786090 0.91 TP53 (0.55) MAPTALDH1A1CES2CES1TP53
SCHEMBL7326754 0.85 ALOX5 (0.48) ALOX5MAPTALDH1A1HDAC1MEN1
SCHEMBL15057017 0.85 ALOX5 (0.58) ALOX5AKR1C3MAPTALDH1A1TP53
SCHEMBL15057154 0.80 ALOX5 (0.51) ALOX5MAPTALDH1A1HDAC1MEN1
SCHEMBL1797099 0.80 MAPT (0.61) MAPTALDH1A1MEN1HTTKMT2A
SCHEMBL6192945 0.80 MAPT (0.61) MAPTALDH1A1MEN1HTTKMT2A
SCHEMBL214448 0.78 CES2 (0.61) ALOX5ALDH1A1CES2CES1TP53
SCHEMBL9850129 0.78 ALDH1A1 (0.58) AKR1C3MAPTALDH1A1CES2CES1
SCHEMBL1115173 0.77 ALOX5 (0.48) ALOX5MAPTALDH1A1NPC1PKM
SCHEMBL11593026 0.76 CES2 (0.76) ALDH1A1CES2CES1TP53MEN1

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
US-7265106-B2 Method for isolating (R)-tofisopam VELA AQUISITION CORPORATION (US) 2007-09-04 US disclosed