SCHEMBL4724178

SCHEMBL4724178

O=c1c2ccccc2c(-c2ccccc2)nn1-c1cc(N2CCC(CO)CC2)ccc1[N+](=O)[O-]

nearest known ligand 0.73

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
MAPT P10636 6/20 0.73
HTR6 P50406 3/20 0.73
HTT P42858 2/20 0.73
LMNA P02545 2/20 0.66
MEN1 O00255 2/20 0.66
KMT2A Q03164 2/20 0.66
NPSR1 Q6W5P4 7/20 0.60
GAA P10253 2/20 0.60
ALDH1A1 P00352 3/20 0.57
POLB P06746 1/20 0.57
CYP2C9 P11712 2/20 0.57
CYP3A4 P08684 1/20 0.57
MAPK1 P28482 1/20 0.56
KDM4E B2RXH2 1/20 0.44
CYP1A2 P05177 1/20 0.44
CYP2D6 P10635 1/20 0.44
CYP2C19 P33261 1/20 0.44
ALOX5 P09917 1/20 0.42

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
SCHEMBL4721650 0.90 MAPT (0.76) MAPTHTR6HTTLMNAMEN1
SCHEMBL4721828 0.89 MAPT (0.72) MAPTHTR6HTTLMNAMEN1
SCHEMBL4722514 0.88 MAPT (0.74) MAPTHTR6HTTLMNAMEN1
SCHEMBL4719602 0.88 MAPT (0.68) MAPTHTR6HTTLMNAMEN1
SCHEMBL4723117 0.87 MAPT (0.83) MAPTHTR6HTTLMNAMEN1
SCHEMBL4723139 0.86 MAPT (0.82) MAPTHTR6HTTLMNAMEN1
SCHEMBL4721404 0.86 MAPT (0.75) MAPTHTR6HTTLMNAMEN1
SCHEMBL4719534 0.86 MAPT (0.75) MAPTHTR6HTTLMNAMEN1
SCHEMBL2481272 0.84 MAPT (1.00) MAPTHTR6HTTLMNAMEN1
SCHEMBL4720022 0.84 MAPT (0.68) MAPTHTR6HTTLMNAMEN1

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