SCHEMBL8745998

SCHEMBL8745998

CCCCCCCCCCCCCCCc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]

nearest known ligand 0.49

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
ESR1 P03372 1/20 0.49
GPR35 Q9HC97 4/20 0.45
ALDH1A1 P00352 2/20 0.41
MAPT P10636 2/20 0.40
ALOX5 P09917 5/20 0.39
TDP1 Q9NUW8 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
PLA2G4B P0C869 1/20 0.38

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
SCHEMBL5574609 0.88 GPR35 (0.46) ESR1GPR35ALDH1A1MAPTTDP1
SCHEMBL28161418 0.82 ESR1 (0.49) ESR1GPR35MAPTPLA2G4B
SCHEMBL3184320 0.82 ESR1 (0.49) ESR1GPR35MAPTPLA2G4B
SCHEMBL28842377 0.81 ESR1 (0.39) ESR1ALDH1A1MAPTALOX5TDP1
SCHEMBL5590592 0.81 ALOX5 (0.50) ESR1GPR35ALDH1A1MAPTALOX5
SCHEMBL5586564 0.81 ALOX5 (0.50) ESR1GPR35ALDH1A1MAPTALOX5
SCHEMBL5586828 0.81 ALOX5 (0.50) ESR1GPR35ALDH1A1MAPTALOX5
SCHEMBL5590106 0.81 ALOX5 (0.50) ESR1GPR35ALDH1A1MAPTALOX5
SCHEMBL5590328 0.81 ALOX5 (0.50) ESR1GPR35ALDH1A1MAPTALOX5
SCHEMBL28424080 0.80 GPR35 (0.44) GPR35ALDH1A1MAPTTDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0457182-B1 Method having increased sensitivity, for the determination of an ion, the use of suitable substances and corresponding means therefor BOEHRINGER MANNHEIM GMBH (DE) 1997-02-26 EP disclosed
EP-0461392-B1 Test carrier for the determination of ions BOEHRINGER MANNHEIM GMBH (DE) 1996-01-10 EP disclosed
US-5302346-A Test carrier for the determination of ions BOEHRINGER MANNHEIM GMBH (DE) 1994-04-12 US disclosed
US-5215924-A Water immiscibility; ionophore; pH indicator which undergoes color change; sensitizer/stabilizer BOEHRINGER MANNHEIM GMBH (DE) 1993-06-01 US disclosed
US-5211914-A TEST CARRIER FOR THE DETERMINATION OF IONS BOEHRINGER MANNHEIM GMBH (DE) 1993-05-18 US disclosed
EP-0461392-A2 Test carrier for the determination of ions Roche Diagnostics GmbH (DE) 1991-12-18 EP disclosed
EP-0457182-A2 Method having increased sensitivity, for the determination of an ion, the use of suitable substances and corresponding means therefor Roche Diagnostics GmbH (DE) 1991-11-21 EP disclosed