SCHEMBL4477477

SCHEMBL4477477

CC(Cc1ccccc1)c1c(-c2cccc([N+](=O)[O-])c2)[nH]c(C=O)c1C(=O)O

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 1/20 0.42
OPRM1 P35372 1/20 0.40
OPRK1 P41145 1/20 0.40
MEN1 O00255 3/20 0.39
KMT2A Q03164 3/20 0.39
ALDH1A1 P00352 2/20 0.39
MME P08473 1/20 0.39
SMN1; SMN2 Q16637 3/20 0.39
HTT P42858 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
PGR P06401 1/20 0.38
AKR1C3 P42330 1/20 0.37
AKR1C2 P52895 1/20 0.37
MMP1 P03956 1/20 0.37
MMP2 P08253 1/20 0.37
MMP9 P14780 1/20 0.37
MMP8 P22894 1/20 0.37
PSMB1 P20618 1/20 0.37
PSMB5 P28074 1/20 0.37
PSMB2 P49721 1/20 0.37

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
SCHEMBL4504906 0.89 MEN1 (0.45) OPRM1MEN1KMT2AALDH1A1SMN1; SMN2
SCHEMBL4494581 0.85 ESR1 (0.38) MEN1KMT2AALDH1A1SMN1; SMN2
SCHEMBL4559834 0.85 PPARG (0.41) MEN1KMT2AALDH1A1MMESMN1; SMN2
SCHEMBL4485668 0.79 ALDH1A1 (0.39) ALDH1A1
SCHEMBL4490045 0.77 PPARG (0.42) MEN1KMT2AALDH1A1SMN1; SMN2MMP1
SCHEMBL4504872 0.75 LDHA (0.38) MEN1KMT2AMMEL3MBTL1
SCHEMBL4491747 0.74 MEN1 (0.40) TDP1MEN1KMT2AALDH1A1SMN1; SMN2
SCHEMBL4477469 0.74 PDE1C (0.47) MEN1KMT2AALDH1A1
SCHEMBL4492334 0.73 TAAR1 (0.36) MEN1KMT2AAKR1C3
SCHEMBL4481909 0.73 KDM4E (0.40) TDP1MEN1KMT2AALDH1A1SMN1; SMN2

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-7504429-B2 Tyrosine kinase inhibitors MERCK & CO., INC. (US) 2009-03-17 US claimed