SCHEMBL16407597

SCHEMBL16407597

COc1ccc([N+](=O)[O-])c(NCC2CCCO2)c1

nearest known ligand 0.64

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
MAPT P10636 12/20 0.64
ALDH1A1 P00352 5/20 0.64
KMT2A Q03164 5/20 0.64
MEN1 O00255 4/20 0.64
ALOX12 P18054 1/20 0.62
CYP2C19 P33261 3/20 0.60
CYP1A2 P05177 2/20 0.60
HTT P42858 1/20 0.60
HCAR3 P49019 1/20 0.57
CYP2C9 P11712 2/20 0.56
LMNA P02545 2/20 0.54
CYP3A4 P08684 1/20 0.54
GAA P10253 1/20 0.53
MAPK1 P28482 1/20 0.53

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
SCHEMBL17935299 0.85 MAPT (0.56) MAPTALDH1A1KMT2AMEN1ALOX12
SCHEMBL25734405 0.84 HCAR3 (0.66) MAPTALDH1A1KMT2AMEN1ALOX12
SCHEMBL23286799 0.84 HCAR3 (0.66) MAPTALDH1A1KMT2AMEN1ALOX12
SCHEMBL23490850 0.84 HCAR3 (0.66) MAPTALDH1A1KMT2AMEN1ALOX12
SCHEMBL2793954 0.83 SMN1; SMN2 (0.51) MAPTALDH1A1KMT2AMEN1LMNA
SCHEMBL21590188 0.82 MAPT (0.64) MAPTALDH1A1KMT2AMEN1ALOX12
SCHEMBL17935301 0.82 MAPT (0.64) MAPTALDH1A1KMT2AMEN1ALOX12
SCHEMBL18551284 0.81 MAPT (0.56) MAPTALDH1A1KMT2AMEN1ALOX12
SCHEMBL24900038 0.81 HCAR3 (0.64) MAPTALDH1A1KMT2AMEN1ALOX12
SCHEMBL19857884 0.81 MAPT (0.61) MAPTALDH1A1KMT2AMEN1ALOX12

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9328131-B2 Benzimidazolium compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2016-05-03 US disclosed
WO-2015007519-A1 NOVEL BENZIMIDAZOLIUM COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-01-22 WO disclosed