SCHEMBL7104866

SCHEMBL7104866

O=C1CC(c2cccc([N+](=O)[O-])c2)CC(=O)O1

nearest known ligand 0.50

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
LMNA P02545 6/20 0.50
TSHR P16473 1/20 0.48
TDP1 Q9NUW8 1/20 0.46
ALDH1A1 P00352 6/20 0.45
KDM4E B2RXH2 3/20 0.45
GAA P10253 3/20 0.45
KMT2A Q03164 3/20 0.45
SMN1; SMN2 Q16637 3/20 0.44
HTT P42858 2/20 0.44
MAPT P10636 3/20 0.43
MEN1 O00255 2/20 0.43

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
SCHEMBL11821722 0.83 MAPT (0.53) LMNATSHRTDP1ALDH1A1KDM4E
SCHEMBL1855195 0.80 KMT2A (0.43) LMNAALDH1A1KDM4EGAAKMT2A
SCHEMBL30317990 0.80 TSHR (0.59) LMNATSHRTDP1ALDH1A1KDM4E
SCHEMBL10046438 0.80 TSHR (0.59) LMNATSHRTDP1ALDH1A1KDM4E
SCHEMBL23123761 0.79 LMNA (0.54) LMNATSHRTDP1ALDH1A1KDM4E
SCHEMBL346691 0.77 LMNA (0.59) LMNATSHRTDP1ALDH1A1KDM4E
SCHEMBL21821870 0.77 LMNA (0.47) LMNATSHRTDP1ALDH1A1KDM4E
SCHEMBL29582015 0.77 LMNA (0.47) LMNATSHRTDP1ALDH1A1KDM4E
SCHEMBL25268423 0.76 ALDH1A1 (0.46) LMNATSHRALDH1A1KMT2AMEN1
SCHEMBL23123610 0.76 CHRNB4 (0.59) LMNATSHRTDP1ALDH1A1KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6649613-B1 Integrin inhibitors MERCK PATENT GMBH (DE) 2003-11-18 US disclosed
EP-1194401-B1 DIACYLHYDRAZINE DERIVATIVES MERCK PATENT GMBH (DE) 2003-09-10 EP disclosed
EP-1194401-A1 DIACYLHYDRAZINE DERIVATIVES MERCK PATENT GmbH (DE) 2002-04-10 EP disclosed
WO-2001005753-A1 DIACYLHYDRAZINE DERIVATIVES MERCK PATENT GMBH (DE) 2001-01-25 WO disclosed