SCHEMBL6600294

SCHEMBL6600294

COc1ccc(CN(CC(O)c2ccc([N+](=O)[O-])cc2)C(=O)O)c(OC)c1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 6/20 0.43
KMT2A Q03164 5/20 0.43
MEN1 O00255 3/20 0.43
SMN1; SMN2 Q16637 2/20 0.43
TP53 P04637 1/20 0.43
L3MBTL1 Q9Y468 2/20 0.42
LMNA P02545 1/20 0.42
KDM4E B2RXH2 2/20 0.42
ALDH1A1 P00352 2/20 0.42
TSHR P16473 1/20 0.41
POLB P06746 1/20 0.41
SLC6A2 P23975 1/20 0.41
SLC6A4 P31645 1/20 0.41
GAA P10253 1/20 0.41
GLA P06280 1/20 0.41
BACE1 P56817 1/20 0.40
AKR1C3 P42330 1/20 0.40
AKR1C2 P52895 1/20 0.40
NPC1 O15118 1/20 0.40
MAPK1 P28482 1/20 0.40

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
SCHEMBL5383935 0.88 SMN1; SMN2 (0.40) MAPTKMT2AMEN1SMN1; SMN2TP53
SCHEMBL27731783 0.77 APLNR (0.52) MAPTKMT2AMEN1SMN1; SMN2TP53
SCHEMBL2295075 0.77 APLNR (0.52) MAPTKMT2AMEN1SMN1; SMN2TP53
SCHEMBL2294751 0.77 APLNR (0.52) MAPTKMT2AMEN1SMN1; SMN2TP53
SCHEMBL25342155 0.75 ALDH1A1 (0.47) KMT2AMEN1SMN1; SMN2LMNAKDM4E
SCHEMBL28561012 0.72 LMNA (0.43) MAPTKMT2AMEN1SMN1; SMN2L3MBTL1
SCHEMBL27083660 0.72 SMN1; SMN2 (0.40) MAPTKMT2AMEN1SMN1; SMN2TP53
SCHEMBL1680543 0.71 ALDH1A1 (0.51) MAPTKMT2AMEN1SMN1; SMN2LMNA
SCHEMBL27731827 0.71 APLNR (0.50) MAPTKMT2AMEN1SMN1; SMN2TP53
SCHEMBL21448721 0.70 KCNH2 (0.41) MAPTKMT2AMEN1SMN1; SMN2L3MBTL1

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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1265891-B1 NOVEL LIPOIC ACID HETEROCYCLIC OR BENZENE DERIVATIVES, PREPARATION AND USE THEREOF AS MEDICINES CONSEILS DE RECH SET D APPLIC (FR) 2004-12-29 EP disclosed
EP-1169316-B9 NOVEL LIPOIC ACID DERIVATIVES, THEIR PREPARATION, AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM SOD CONSEILS RECH APPLIC (FR) 2003-10-29 EP disclosed
US-6605637-B1 Nitrogen monoxide synthase inhibitors; such as n-(4-(((2-thienyl)(imino)methyl)amino)phenyl)-1,2-dithiolane-3-pentamide SOCIETE DE CONSEILS DE RECHERCHES ET D'APPLICATIONS SCIENTIFIQUES (S.C.R.A.S.) (FR) 2003-08-12 US disclosed
EP-1169316-B1 NOVEL LIPOIC ACID DERIVATIVES, THEIR PREPARATION, AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM SOD CONSEILS RECH APPLIC (FR) 2003-03-05 EP disclosed
EP-1169316-A1 NOVEL LIPOIC ACID DERIVATIVES, THEIR PREPARATION, AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM SOCIETE DE CONSEILS DE RECHERCHES ET D'APPLICATIONS SCIENTIFIQUES (S.C.R.A.S.) (FR) 2002-01-09 EP disclosed
WO-2000059899-A1 NOVEL LIPOIC ACID DERIVATIVES, THEIR PREPARATION, AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM SOCIETE DE CONSEIL DE RECHERCHES ET D'APPLICATIONS SCIENTIFIQUES (S.C.R.A.S.) (FR) 2000-10-12 WO disclosed