SCHEMBL3431967

SCHEMBL3431967

CC1=C(C)C(=O)C(C(CCC(N)=O)c2cccnc2)=C(C)C1=O

nearest known ligand 0.44

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TBXAS1 P24557 8/20 0.44
EPHX2 P34913 2/20 0.41
GRM8 O00222 1/20 0.38
GRM4 Q14833 1/20 0.38
LMNA P02545 3/20 0.38
MAPK1 P28482 1/20 0.38
PDE4D Q08499 1/20 0.37
SMN1; SMN2 Q16637 2/20 0.36
L3MBTL1 Q9Y468 1/20 0.36
CYP2C9 P11712 1/20 0.36
CYP2C19 P33261 1/20 0.36
POLB P06746 1/20 0.36
CYP17A1 P05093 1/20 0.36
CYP19A1 P11511 1/20 0.36

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
SCHEMBL9549809 0.85 TBXAS1 (0.60) TBXAS1
SCHEMBL2490139 0.83 TBXAS1 (0.67) TBXAS1
SCHEMBL9549815 0.83 TBXAS1 (0.67) TBXAS1
SCHEMBL17596760 0.83 TBXAS1 (0.60) TBXAS1EPHX2GRM8GRM4LMNA
SCHEMBL9549644 0.81 TBXAS1 (0.44) TBXAS1EPHX2LMNAMAPK1PDE4D
SCHEMBL9549576 0.79 TBXAS1 (0.48) TBXAS1LMNAPDE4DSMN1; SMN2L3MBTL1
SCHEMBL9734751 0.78 TBXAS1 (0.43) TBXAS1EPHX2LMNAMAPK1PDE4D
SCHEMBL9549751 0.78 TBXAS1 (0.43) TBXAS1EPHX2LMNAMAPK1PDE4D
SCHEMBL9549745 0.78 TBXAS1 (0.43) TBXAS1EPHX2LMNAMAPK1PDE4D
SCHEMBL28296835 0.78 TBXAS1 (0.58) TBXAS1EPHX2GRM8GRM4LMNA

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-2262508-A2 SUBSTITUTED-p-QUINONE DERIVATIVES FOR TREATMENT OF OXIDATIVE STRESS DISEASES Edison Pharmaceuticals, Inc. (US) 2010-12-22 EP disclosed
WO-2009111576-A2 2-SUBSTITUTED-p-QUINONE DERIVATIVES FOR TREATMENT OF OXIDATIVE STRESS DISEASES EDISON PHARMACEUTICALS, INC. (US) 2009-09-11 WO disclosed