SCHEMBL6809337

SCHEMBL6809337

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

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NPSR1 Q6W5P4 1/20 0.55
MAPT P10636 1/20 0.44
ALDH1A1 P00352 4/20 0.43
HTT P42858 2/20 0.43
HDAC3 O15379 1/20 0.42
HDAC4 P56524 1/20 0.42
HDAC1 Q13547 1/20 0.42
HDAC7 Q8WUI4 1/20 0.42
HDAC2 Q92769 1/20 0.42
HDAC10 Q969S8 1/20 0.42
HDAC11 Q96DB2 1/20 0.42
HDAC8 Q9BY41 1/20 0.42
HDAC6 Q9UBN7 1/20 0.42
HDAC9 Q9UKV0 1/20 0.42
HDAC5 Q9UQL6 1/20 0.42
HSD17B10 Q99714 1/20 0.42
NPC1 O15118 1/20 0.42
GLA P06280 1/20 0.42
MAPK1 P28482 1/20 0.42
CASP3 P42574 1/20 0.42

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
SCHEMBL19130275 1.00 NPSR1 (0.55) NPSR1MAPTALDH1A1HTTHDAC3
SCHEMBL4008749 0.81 NPSR1 (0.59) NPSR1MAPTALDH1A1HTTHSD17B10
SCHEMBL27602261 0.80 NPSR1 (0.58) NPSR1MAPTALDH1A1HTTHSD17B10
SCHEMBL22090177 0.79 NPSR1 (0.60) NPSR1MAPTALDH1A1HTTHSD17B10
SCHEMBL5417523 0.79 NPSR1 (0.49) NPSR1MAPTALDH1A1HSD17B10TDP1
SCHEMBL7512186 0.78 NPSR1 (0.46) NPSR1MAPTALDH1A1HTTHSD17B10
SCHEMBL3270454 0.78 MAPT (0.50) NPSR1MAPTALDH1A1HTTNPC1
SCHEMBL3270451 0.78 MAPT (0.50) NPSR1MAPTALDH1A1HTTNPC1
SCHEMBL22204543 0.77 NPSR1 (0.51) NPSR1MAPTALDH1A1HTTHSD17B10
SCHEMBL6810221 0.77 CES1 (0.51) ALDH1A1HTTHDAC3HDAC4HDAC1

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
US-20040014161-A1 pH-indicator based assay for selective enzymes THERMOGEN, INC. 2004-01-22 US disclosed