SCHEMBL9755056

SCHEMBL9755056

NC(CCCC(=O)O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

nearest known ligand 0.52

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
GRM8 O00222 2/20 0.52
GRM4 Q14833 2/20 0.52
ALDH1A1 P00352 4/20 0.50
MAPT P10636 2/20 0.50
CYP1A2 P05177 1/20 0.49
GAA P10253 1/20 0.44
TDP1 Q9NUW8 2/20 0.43
L3MBTL1 Q9Y468 1/20 0.42
TP53 P04637 1/20 0.42
HPGD P15428 1/20 0.42
TSHR P16473 1/20 0.42
MAPK1 P28482 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
GPR35 Q9HC97 1/20 0.42
CES2 O00748 1/20 0.40

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
SCHEMBL2818967 0.96 GRM8 (0.51) GRM8GRM4ALDH1A1MAPTCYP1A2
SCHEMBL21518512 0.86 GRM8 (0.63) GRM8GRM4CYP1A2
SCHEMBL9116030 0.86 GRM8 (0.63) GRM8GRM4CYP1A2
SCHEMBL10616251 0.83 CYP1A2 (0.54) GRM8GRM4ALDH1A1MAPTCYP1A2
SCHEMBL16110126 0.82 GRM8 (0.46) GRM8GRM4ALDH1A1MAPTCYP1A2
SCHEMBL29478417 0.79 GRM8 (0.56) GRM8GRM4ALDH1A1MAPTCYP1A2
SCHEMBL1031120 0.77 TDP1 (0.53) GRM8GRM4ALDH1A1MAPTCYP1A2
SCHEMBL3466061 0.77 GRM8 (0.41) GRM8GRM4ALDH1A1MAPTCYP1A2
SCHEMBL4197255 0.76 CYP1A2 (0.71) ALDH1A1MAPTCYP1A2GAATDP1
SCHEMBL11769974 0.76 CYP1A2 (0.58) GRM8GRM4ALDH1A1MAPTCYP1A2

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-1991005605-A1 CYCLODEXTRIN LABELS FOR IMMUNOASSAY AND BIOCHEMICAL ANALYSIS KOSAK KENNETH M (US) 1991-05-02 WO disclosed