SCHEMBL4751040

SCHEMBL4751040

CC(c1ccccc1)C([N+](=O)[O-])[N+](=O)[O-]

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 2/20 0.42
MAPT P10636 1/20 0.42
KMT2A Q03164 1/20 0.42
NPSR1 Q6W5P4 1/20 0.42
TDP1 Q9NUW8 1/20 0.42
ALDH1A1 P00352 3/20 0.39
LMNA P02545 2/20 0.39
GSR P00390 1/20 0.39
CRHBP P24387 1/20 0.38
CRHR2 Q13324 1/20 0.38
NPC1 O15118 1/20 0.37
ADAM17 P78536 1/20 0.37
HTT P42858 2/20 0.36
GAA P10253 1/20 0.36
TAAR1 Q96RJ0 2/20 0.35
ADRA2A P08913 1/20 0.34
ADRA2C P18825 1/20 0.34
CYP2D6 P10635 1/20 0.34
HSD17B10 Q99714 1/20 0.34
HIF1A Q16665 1/20 0.34

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
SCHEMBL5690880 0.81 KDM4E (0.45) KDM4EMAPTKMT2ANPSR1TDP1
SCHEMBL264411 0.77 KDM4E (0.45) KDM4EMAPTKMT2ANPSR1TDP1
SCHEMBL20680909 0.77 KDM4E (0.45) KDM4EMAPTKMT2ANPSR1TDP1
SCHEMBL10648860 0.77 ALDH1A1 (0.42) KDM4EMAPTKMT2ANPSR1TDP1
SCHEMBL28864232 0.76 KMT2A (0.43) KDM4EMAPTKMT2ANPSR1TDP1
SCHEMBL1828130 0.76 ALDH1A1 (0.41) KDM4EMAPTKMT2ANPSR1TDP1
SCHEMBL1348081 0.74 ADRA2C (0.45) KDM4EMAPTKMT2ANPSR1TDP1
SCHEMBL11743677 0.74 KMT2A (0.50) KDM4EMAPTKMT2ANPSR1TDP1
SCHEMBL8094320 0.74 KMT2A (0.42) KDM4EMAPTKMT2ANPSR1TDP1
SCHEMBL5690104 0.74 NPC1 (0.49) KDM4EMAPTKMT2ANPSR1TDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2008127423-A2 MICROENCAPSULATED CATALYST SYSTEMS CORNELL RESEARCH FOUNDATION, INC. (US) 2008-10-23 WO disclosed