SCHEMBL12631069

SCHEMBL12631069

O=C(COc1cc(Br)ccc1[N+](=O)[O-])c1ccc(Cl)cc1

nearest known ligand 0.53

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 3/20 0.53
KMT2A Q03164 3/20 0.53
ALDH1A1 P00352 1/20 0.53
MAPT P10636 1/20 0.45
NPC1 O15118 1/20 0.44
GBA1 P04062 1/20 0.44
MAPK1 P28482 1/20 0.44
RAB9A P51151 1/20 0.44
KDM4E B2RXH2 1/20 0.42
CYP1A2 P05177 1/20 0.41
CYP2D6 P10635 1/20 0.41
CYP2C9 P11712 1/20 0.41
HPGD P15428 1/20 0.41
CYP2C19 P33261 1/20 0.41
HTT P42858 1/20 0.41
POLB P06746 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
SCHEMBL2013298 0.87 ALDH1A1 (0.71) MEN1KMT2AALDH1A1MAPTNPC1
SCHEMBL2011302 0.83 AR (0.53) MEN1KMT2AALDH1A1MAPTNPC1
SCHEMBL23589263 0.80 PTGDR2 (0.54) MEN1KMT2AALDH1A1MAPTNPC1
SCHEMBL10197528 0.79 NPC1 (0.49) MEN1KMT2AALDH1A1MAPTNPC1
SCHEMBL29024321 0.77 CYP11B1 (0.49) MAPTNPC1MAPK1RAB9A
SCHEMBL12631070 0.77 L3MBTL1 (0.40) MEN1KMT2AALDH1A1MAPTNPC1
SCHEMBL10197531 0.76 NPC1 (0.46) MEN1KMT2AALDH1A1MAPTNPC1
SCHEMBL1990199 0.75 MAPK1 (0.46) MEN1KMT2AALDH1A1MAPTNPC1
SCHEMBL6327826 0.74 ALDH1A1 (0.71) MEN1KMT2AALDH1A1MAPTNPC1
SCHEMBL23589335 0.74 ALDH1A1 (0.53) MEN1KMT2AALDH1A1MAPTNPC1

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
WO-2011073273-A1 BENZOXAZINE ARYL SULFONAMIDE DERIVATIVES AS KV1.3 MODULATORS EVOTEC AG (DE) 2011-06-23 WO disclosed
WO-2011073276-A1 BENZOXAZINE ARYL SULFONAMIDE DERIVATIVES AS KV1.3 MODULATORS EVOTEC AG (DE) 2011-06-23 WO disclosed