SCHEMBL4474752

SCHEMBL4474752

COc1ccc(CC(C(O)=S)[N+](=O)[O-])cc1

nearest known ligand 0.53

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
LDHA P00338 1/20 0.53
SLC6A4 P31645 1/20 0.44
PPARG P37231 1/20 0.42
PPARA Q07869 1/20 0.42
CYP1A2 P05177 1/20 0.41
CYP2D6 P10635 1/20 0.41
CYP2C19 P33261 1/20 0.41
ALDH1A1 P00352 1/20 0.41
PKM P14618 1/20 0.41
POLB P06746 1/20 0.40
GAA P10253 1/20 0.40
FFAR1 O14842 1/20 0.39
KCNJ1 P48048 1/20 0.39
KCNH2 Q12809 1/20 0.39

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
SCHEMBL2340159 0.81 LDHA (0.56) LDHAALDH1A1GAA
SCHEMBL20543742 0.79 LDHA (0.50) LDHASLC6A4PPARGPPARAALDH1A1
SCHEMBL19559508 0.76 SLC6A4 (0.55) LDHASLC6A4CYP1A2CYP2D6CYP2C19
SCHEMBL2339593 0.72 LDHA (0.56) LDHASLC6A4PPARGPPARACYP1A2
SCHEMBL28188092 0.72 SLC6A4 (0.54) LDHASLC6A4CYP1A2CYP2D6CYP2C19
SCHEMBL8430509 0.71 LTA4H (0.56) LDHASLC6A4PPARGPPARAALDH1A1
SCHEMBL27454162 0.70 LDHA (0.77) LDHASLC6A4PPARGPPARACYP1A2
SCHEMBL4474755 0.70 L3MBTL1 (0.42) LDHACYP1A2ALDH1A1GAAFFAR1
SCHEMBL490716 0.70 LDHA (1.00) LDHASLC6A4PPARGPPARACYP1A2
SCHEMBL10436394 0.68 LDHA (0.76) LDHASLC6A4PPARGPPARACYP1A2

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-7598232-B2 Amino-substituted (E)-2,6-dialkoxystyryl 4-substituted-benzylsulfones for treating proliferative disorders TEMPLE UNIVERSITY - OF THE COMMONWEALTH SYSTEM OF HIGHER EDUCATION (US) 2009-10-06 US disclosed