SCHEMBL9727057

SCHEMBL9727057

COc1ccc(CN2CCC(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)cc1

nearest known ligand 0.77

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
BCHE P06276 2/20 0.57
ACHE P22303 2/20 0.57
SIGMAR1 Q99720 4/20 0.56
DRD2 P14416 1/20 0.56
HTR2A P28223 1/20 0.56
HTR2C P28335 1/20 0.56
HTR2B P41595 1/20 0.56
MAPT P10636 1/20 0.54
MAOA P21397 1/20 0.53
MAOB P27338 1/20 0.53
ALDH1A1 P00352 1/20 0.53
L3MBTL1 Q9Y468 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
SCHEMBL9727062 1.00 BCHE (0.57) BCHEACHESIGMAR1DRD2HTR2A
SCHEMBL9727336 0.91 SIGMAR1 (0.65) BCHEACHESIGMAR1DRD2HTR2A
SCHEMBL9727332 0.91 SIGMAR1 (0.65) BCHEACHESIGMAR1DRD2HTR2A
SCHEMBL9727058 0.86 SIGMAR1 (0.74) BCHEACHESIGMAR1DRD2HTR2A
SCHEMBL9727061 0.86 SIGMAR1 (0.74) BCHEACHESIGMAR1DRD2HTR2A
SCHEMBL9852171 0.81 SIGMAR1 (0.65) SIGMAR1DRD2HTR2AHTR2CHTR2B
SCHEMBL9852165 0.81 SIGMAR1 (0.65) SIGMAR1DRD2HTR2AHTR2CHTR2B
SCHEMBL9852194 0.79 SIGMAR1 (0.58) BCHEACHESIGMAR1DRD2HTR2A
SCHEMBL9852189 0.79 SIGMAR1 (0.58) BCHEACHESIGMAR1DRD2HTR2A
SCHEMBL9727145 0.79 SIGMAR1 (0.60) BCHEACHESIGMAR1DRD2HTR2A

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-5098915-A Antiarrhythmia agents G. D. SEARLE & CO. (US) 1992-03-24 US claimed