SCHEMBL7580865

SCHEMBL7580865

COc1ccc(C#CCN=Cc2ccc([N+](=O)[O-])cc2)cc1

nearest known ligand 0.50

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 1/20 0.49
CYP1A2 P05177 1/20 0.49
CYP3A4 P08684 1/20 0.49
CYP2C9 P11712 1/20 0.49
ALOX12 P18054 1/20 0.49
KMT2A Q03164 1/20 0.49
ATM Q13315 1/20 0.49
MAOA P21397 1/20 0.45
MAOB P27338 1/20 0.45
ALDH1A1 P00352 3/20 0.45
MAPT P10636 3/20 0.45
PTGS2 P35354 3/20 0.45
PTGS1 P23219 1/20 0.45
LMNA P02545 2/20 0.44
POLB P06746 1/20 0.44
APP P05067 2/20 0.43
TLR9 Q9NR96 1/20 0.43
NFE2L2 Q16236 1/20 0.42
SMN1; SMN2 Q16637 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
SCHEMBL7573146 0.90 GRIN2D (0.44) MEN1CYP1A2CYP2C9KMT2AMAOB
SCHEMBL7573148 0.90 GRIN2D (0.44) MEN1CYP1A2CYP2C9KMT2AMAOB
SCHEMBL7573475 0.86 NFE2L2 (0.56) MEN1KMT2AALDH1A1MAPTLMNA
SCHEMBL7571219 0.86 ACHE (0.47) MEN1CYP1A2CYP2C9KMT2AMAOA
SCHEMBL7572694 0.84 MAPT (0.45) CYP1A2CYP2C9MAOAMAOBMAPT
SCHEMBL7572697 0.84 MAPT (0.45) CYP1A2CYP2C9MAOAMAOBMAPT
SCHEMBL7579065 0.83 MEN1 (0.49) MEN1CYP1A2CYP3A4CYP2C9KMT2A
SCHEMBL7579070 0.83 MEN1 (0.49) MEN1CYP1A2CYP3A4CYP2C9KMT2A
SCHEMBL7581527 0.83 MEN1 (0.49) MEN1CYP1A2CYP3A4CYP2C9KMT2A
SCHEMBL7581536 0.83 MEN1 (0.49) MEN1CYP1A2CYP3A4CYP2C9KMT2A

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
EP-0810199-B1 Method for producing propargylamine compounds SUMITOMO CHEMICAL CO (JP) 2002-09-25 EP disclosed
EP-0810199-A1 Method for producing propargylamine compounds SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 1997-12-03 EP disclosed