SCHEMBL7398458

SCHEMBL7398458

O=C1NCCN(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc21

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SIRT6 Q8N6T7 2/20 0.44
ADRB1 P08588 1/20 0.44
TDP1 Q9NUW8 3/20 0.43
CYP3A4 P08684 1/20 0.43
CASP3 P42574 2/20 0.42
CASP6 P55212 2/20 0.42
CASP1 P29466 1/20 0.42
CASP4 P49662 1/20 0.42
CASP7 P55210 1/20 0.42
CASP9 P55211 1/20 0.42
POLB P06746 2/20 0.41
CAPN9 O14815 1/20 0.40
MAPT P10636 5/20 0.40
ALDH1A1 P00352 4/20 0.40
KMT2A Q03164 3/20 0.40
LMNA P02545 3/20 0.40
GAA P10253 2/20 0.40
MEN1 O00255 2/20 0.40
NR1H2 P55055 1/20 0.40
NR1H3 Q13133 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
SCHEMBL2060905 0.81 CASP3 (0.50) TDP1CYP3A4CASP3CASP6CASP1
SCHEMBL4709358 0.78 SIRT6 (0.56) SIRT6ADRB1CYP3A4POLBMAPT
SCHEMBL2061012 0.73 TDP1 (0.45) TDP1CYP3A4CASP3CASP6CASP1
SCHEMBL7406656 0.73 SIRT6 (0.53) SIRT6ADRB1POLBMAPTALDH1A1
SCHEMBL10018239 0.72 KMT2A (0.49) SIRT6ADRB1TDP1CASP6POLB
SCHEMBL16702015 0.71 ALDH1A1 (0.58) TDP1CYP3A4CASP6POLBMAPT
SCHEMBL7556897 0.70 CASP3 (0.57) TDP1CYP3A4CASP3CASP6CASP1
SCHEMBL2061213 0.70 TDP1 (0.42) TDP1CYP3A4CASP3CASP6CASP1
SCHEMBL2060201 0.70 TDP1 (0.42) TDP1CYP3A4CASP3CASP6CASP1
SCHEMBL15403728 0.70 TDP1 (0.42) TDP1CYP3A4CASP3CAPN9MAPT

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-0593603-B1 BICYCLIC FIBRINOGEN ANTAGONISTS SMITHKLINE BEECHAM CORP (US) 2002-11-20 EP disclosed
US-6127359-A Bicyclic fibrinogen antagonists SMITHKLINE BEECHAM CORPORATION (US) 2000-10-03 US disclosed
US-5939412-A Bicyclic fibrinogen antagonists SMITHKLINE BEECHAM CORPORATION (US) 1999-08-17 US disclosed
US-5693636-A Bicyclic fibrinogen antagonists SMITHKLINE BEECHAM CORPORATION (US) 1997-12-02 US disclosed
EP-0593603-A1 BICYCLIC FIBRINOGEN ANTAGONISTS SMITHKLINE BEECHAM CORPORATION (US) 1994-04-27 EP disclosed
WO-1993000095-A2 BICYCLIC FIBRINOGEN ANTAGONISTS SMITHKLINE BEECHAM CORPORATION (US) 1993-01-07 WO disclosed