SCHEMBL6544022

SCHEMBL6544022

CN(C(=O)OC(C)(C)C)c1cc(Oc2cccc(-c3ccccc3)c2)ccc1[N+](=O)[O-]

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALOX5 P09917 1/20 0.42
FFAR1 O14842 4/20 0.38
FFAR4 Q5NUL3 3/20 0.38
KDM4E B2RXH2 1/20 0.37
MMP13 P45452 1/20 0.37
BRD4 O60885 1/20 0.37
FBP1 P09467 1/20 0.37
ALDH1A1 P00352 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
ABCB1 P08183 1/20 0.36
NPY5R Q15761 1/20 0.36
BCL2 P10415 1/20 0.35
HSD17B1 P14061 1/20 0.35
HSD17B2 P37059 1/20 0.35
CRHBP P24387 1/20 0.35
CRHR2 Q13324 1/20 0.35
NPC1 O15118 1/20 0.35
CASP3 P42574 1/20 0.35
RAB9A P51151 1/20 0.35
SENP7 Q9BQF6 1/20 0.35

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
SCHEMBL6544272 0.94 MMP13 (0.38) KDM4EMMP13BRD4ALDH1A1SMN1; SMN2
SCHEMBL6544430 0.92 MMP13 (0.42) FFAR1KDM4EMMP13ALDH1A1SMN1; SMN2
SCHEMBL6543839 0.88 MAPT (0.40) ALOX5KDM4EMMP13ALDH1A1SMN1; SMN2
SCHEMBL3487106 0.87 HSD17B1 (0.44) ALOX5KDM4EALDH1A1SMN1; SMN2HSD17B1
SCHEMBL4447092 0.86 TBXA2R (0.42) KDM4EMMP13ALDH1A1SMN1; SMN2NPC1
SCHEMBL4450704 0.86 ALDH1A1 (0.48) KDM4EMMP13ALDH1A1SMN1; SMN2NPY5R
SCHEMBL6543697 0.86 MAPT (0.38) FFAR1KDM4EMMP13BRD4ALDH1A1
SCHEMBL27782513 0.86 SIRT5 (0.42) KDM4EMMP13ALDH1A1SMN1; SMN2
SCHEMBL6544703 0.86 PDCD1 (0.36) FFAR4KDM4EBRD4ALDH1A1SMN1; SMN2
SCHEMBL6544794 0.85 BCL2 (0.43) ALDH1A1BCL2NPC1RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1022272-B1 SUBSTITUTED FUSED HETEROCYCLIC COMPOUNDS SANKYO CO (JP) 2004-05-26 EP disclosed
US-6432993-B1 BENZIMIDAZOLE OR IMIDAZO(4,5-B)PYRIDINE DERIVATES; IMMUNOMODULATORS; ALDOSE REDUCTASE AND LIPOXYGENASE INHIBITORS; DIABETES; PREVENTS LIPID PEROXIDATION; ANTILIPEMIC, HYPOTENSIVE AGENTS SANKYO COMPANY, LIMITED (JP) 2002-08-13 US disclosed
EP-1022272-A1 SUBSTITUTED FUSED HETEROCYCLIC COMPOUNDS Sankyo Company Limited (JP) 2000-07-26 EP disclosed