SCHEMBL8303776

SCHEMBL8303776

CN(C(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)c1ccccc1

nearest known ligand 0.65

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ATM Q13315 1/20 0.65
CASP6 P55212 1/20 0.57
ALDH1A1 P00352 1/20 0.54
SMN1; SMN2 Q16637 1/20 0.54
PLAU P00749 1/20 0.51
THRB P10828 2/20 0.49
THRA P10827 2/20 0.49
KDM4E B2RXH2 2/20 0.49
HTT P42858 1/20 0.49
HCAR3 P49019 1/20 0.49
KMT2A Q03164 1/20 0.49
CES2 O00748 1/20 0.48
CES1 P23141 1/20 0.48
GLA P06280 1/20 0.47
NR1H3 Q13133 1/20 0.46
EGFR P00533 1/20 0.46
ERBB2 P04626 1/20 0.46
TSHR P16473 2/20 0.45
KDM1A O60341 1/20 0.45
MAOA P21397 1/20 0.45

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
SCHEMBL4298833 0.87 ATM (0.60) ATMALDH1A1SMN1; SMN2PLAUTHRB
SCHEMBL3110750 0.87 ALDH1A1 (0.71) ATMALDH1A1SMN1; SMN2HTTKMT2A
SCHEMBL8305931 0.82 KDM4E (0.57) ATMCASP6ALDH1A1SMN1; SMN2KDM4E
SCHEMBL8305888 0.82 CASP6 (0.53) ATMCASP6ALDH1A1SMN1; SMN2HTT
SCHEMBL8300884 0.82 CASP6 (0.49) ATMCASP6ALDH1A1SMN1; SMN2KDM4E
SCHEMBL8446688 0.81 ALDH1A1 (0.60) ATMCASP6ALDH1A1SMN1; SMN2THRB
SCHEMBL8305961 0.81 ALDH1A1 (0.50) ATMCASP6ALDH1A1SMN1; SMN2KDM4E
SCHEMBL7379932 0.80 ATM (0.75) ATMALDH1A1SMN1; SMN2KDM4EHTT
SCHEMBL8304450 0.80 CASP6 (0.47) ATMCASP6ALDH1A1SMN1; SMN2KDM4E
SCHEMBL8303927 0.79 MEN1 (0.62) CASP6ALDH1A1SMN1; SMN2THRBHTT

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
EP-0934068-A1 COMPOUNDS AND METHODS SMITHKLINE BEECHAM CORPORATION (US) 1999-08-11 EP claimed
WO-1998009630-A1 COMPOUNDS AND METHODS SMITHKLINE BEECHAM CORPORATION (US) 1998-03-12 WO claimed
EP-0934068-A1 COMPOUNDS AND METHODS SMITHKLINE BEECHAM CORPORATION (US) 1999-08-11 EP disclosed
WO-1998009630-A1 COMPOUNDS AND METHODS SMITHKLINE BEECHAM CORPORATION (US) 1998-03-12 WO disclosed