SCHEMBL3905397

SCHEMBL3905397

O=C(Nc1ccc(-c2ccc(C(=O)NC3CN4CCC3CC4)o2)cc1)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.85

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.85
POLB P06746 2/20 0.85
KMT2A Q03164 6/20 0.56
MEN1 O00255 5/20 0.56
NPC1 O15118 3/20 0.55
MAPT P10636 7/20 0.54
THRB P10828 1/20 0.54
LMNA P02545 3/20 0.49
CHRNA7 P36544 2/20 0.49
PTPN1 P18031 3/20 0.47
PTPN11 Q06124 1/20 0.47
HTR3E A5X5Y0 1/20 0.46
HTR3B O95264 1/20 0.46
ALOX15 P16050 1/20 0.46
TSHR P16473 1/20 0.46
HTR3A P46098 1/20 0.46
HTR3D Q70Z44 1/20 0.46
HTR3C Q8WXA8 1/20 0.46
RAB9A P51151 2/20 0.45
PKM P14618 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
SCHEMBL3892933 0.93 ALDH1A1 (0.89) ALDH1A1POLBKMT2AMEN1NPC1
SCHEMBL3898882 0.92 ALDH1A1 (1.00) ALDH1A1POLBKMT2AMEN1NPC1
SCHEMBL7062806 0.92 ALDH1A1 (1.00) ALDH1A1POLBKMT2AMEN1NPC1
SCHEMBL3892980 0.87 ALDH1A1 (0.63) ALDH1A1POLBKMT2AMEN1MAPT
SCHEMBL3899885 0.87 ALDH1A1 (0.63) ALDH1A1POLBCHRNA7PTPN1PTPN11
SCHEMBL3897649 0.87 ALDH1A1 (0.66) ALDH1A1POLBKMT2AMEN1MAPT
SCHEMBL3891879 0.86 ALDH1A1 (0.62) ALDH1A1POLBKMT2AMAPTCHRNA7
SCHEMBL3891877 0.84 ALDH1A1 (0.60) ALDH1A1POLBMAPTCHRNA7PTPN1
SCHEMBL7057984 0.83 ALDH1A1 (0.81) ALDH1A1POLBKMT2AMEN1NPC1
SCHEMBL7059126 0.81 ALDH1A1 (0.69) ALDH1A1POLBKMT2AMEN1MAPT

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-7514450-B2 Azabicyclic aryl derivatives NEUROSEARCH A/S (DK) 2009-04-07 US disclosed