SCHEMBL4607216

SCHEMBL4607216

O=c1cc(-c2cccc([N+](=O)[O-])c2)oc2ccc([N+](=O)[O-])cc12

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GABRP O00591 10/20 1.00
GABRD O14764 10/20 1.00
GABRA1 P14867 10/20 1.00
GABRB1 P18505 10/20 1.00
GABRG2 P18507 10/20 1.00
GABRB3 P28472 10/20 1.00
GABRA5 P31644 10/20 1.00
GABRA3 P34903 10/20 1.00
GABRA2 P47869 10/20 1.00
GABRB2 P47870 10/20 1.00
GABRA4 P48169 10/20 1.00
GABRE P78334 10/20 1.00
GABRA6 Q16445 10/20 1.00
GABRG1 Q8N1C3 10/20 1.00
GABRG3 Q99928 10/20 1.00
GABRQ Q9UN88 10/20 1.00
TNKS O95271 1/20 0.63
PARP1 P09874 1/20 0.63
CSNK2A2 P19784 1/20 0.63
CSNK2B P67870 1/20 0.63

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
SCHEMBL6656060 0.90 GABRP (0.82) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL30310999 0.90 GABRP (1.00) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL4627823 0.90 GABRP (0.82) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL16894631 0.90 GABRP (0.81) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL4454279 0.90 GABRP (1.00) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL5064064 0.89 GABRP (0.80) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL7538912 0.87 GABRP (0.84) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL7568626 0.77 TNKS (1.00) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL14433139 0.77 GABRP (0.72) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL4990126 0.77 GABRP (1.00) GABRPGABRDGABRA1GABRB1GABRG2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1503771-B1 SEDATIVE MATERIALS AND TREATMENTS UNIV STRATHCLYDE (GB) 2008-07-23 EP disclosed
EP-0857066-B1 USE OF NITROFLAVONOIDS FOR THE TREATMENT OF ANXIETY UNIV STRATHCLYDE (GB) 2002-05-29 EP disclosed
US-6080780-A ADMINISTERING TO THE PATIENT A NITROFLAVANOID TO TREAT THE ANXIETY UNIVERSITY OF STRATHCLYDE (GB) 2000-06-27 US disclosed
EP-0857066-A1 USE OF NITROFLAVONOIDS FOR THE TREATMENT OF ANXIETY University of Strathclyde (GB) 1998-08-12 EP disclosed
WO-1997014414-A1 USE OF NITROFLAVONOIDS FOR THE TREATMENT OF ANXIETY UNIVERSITY OF STRATHCLYDE (GB) 1997-04-24 WO disclosed