SCHEMBL8745995

SCHEMBL8745995

CCCCCCCCCCCCCCCCCCOc1cccc2c(O)c([N+](=O)[O-])cc([N+](=O)[O-])c12

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ESR1 P03372 1/20 0.50
THRA P10827 1/20 0.45
THRB P10828 1/20 0.45
PLA2G4B P0C869 1/20 0.44
L3MBTL1 Q9Y468 1/20 0.43
MAPT P10636 4/20 0.43
LMNA P02545 2/20 0.43
NPSR1 Q6W5P4 1/20 0.43
KMT2A Q03164 4/20 0.42
MEN1 O00255 3/20 0.42
RECQL P46063 2/20 0.42
MAPK1 P28482 1/20 0.42
KDM4E B2RXH2 1/20 0.41
ALDH1A1 P00352 1/20 0.41
CTSB P07858 1/20 0.41
GAA P10253 1/20 0.41
IDO1 P14902 1/20 0.41
TDO2 P48775 1/20 0.41
PLA2G2A P14555 1/20 0.41
CYP19A1 P11511 4/20 0.41

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
SCHEMBL8746014 0.76 ESR1 (0.55) ESR1THRATHRBPLA2G4BMAPT
SCHEMBL31734218 0.75 NPC1 (0.72) THRATHRBL3MBTL1MAPTLMNA
SCHEMBL30517741 0.75 NPC1 (0.72) THRATHRBL3MBTL1MAPTLMNA
SCHEMBL29794119 0.75 NPC1 (0.72) THRATHRBL3MBTL1MAPTLMNA
SCHEMBL50769 0.75 NPC1 (0.72) THRATHRBL3MBTL1MAPTLMNA
SCHEMBL2304857 0.75 NPC1 (0.72) THRATHRBL3MBTL1MAPTLMNA
SCHEMBL18012379 0.75 NPC1 (0.72) THRATHRBL3MBTL1MAPTLMNA
SCHEMBL1123538 0.75 NPC1 (0.72) THRATHRBL3MBTL1MAPTLMNA
SCHEMBL8581954 0.75 NPC1 (0.72) THRATHRBL3MBTL1MAPTLMNA
SCHEMBL29361974 0.75 NPC1 (0.72) THRATHRBL3MBTL1MAPTLMNA

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 3 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
US-5215924-A Water immiscibility; ionophore; pH indicator which undergoes color change; sensitizer/stabilizer BOEHRINGER MANNHEIM GMBH (DE) 1993-06-01 US 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