SCHEMBL28847439

SCHEMBL28847439

CC(C(N)=O)c1ccc([N+](=O)[O-])c(N)c1

nearest known ligand 0.51

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 4/20 0.50
TSHR P16473 2/20 0.50
MAPK1 P28482 1/20 0.47
MAPT P10636 5/20 0.44
LMNA P02545 3/20 0.44
ALDH1A1 P00352 2/20 0.44
EPHX1 P07099 1/20 0.41
SIRT6 Q8N6T7 1/20 0.41
APP P05067 1/20 0.40
ADRB2 P07550 1/20 0.39
MEN1 O00255 1/20 0.39
POLB P06746 1/20 0.39
KMT2A Q03164 1/20 0.39
CYP3A4 P08684 1/20 0.39
ALOX15 P16050 1/20 0.39

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
SCHEMBL29947157 1.00 TDP1 (0.50) TDP1TSHRMAPK1MAPTLMNA
SCHEMBL11462352 0.88 TSHR (0.51) TDP1TSHRMAPTLMNAALDH1A1
SCHEMBL28847407 0.83 APP (0.51) TDP1TSHRMAPK1MAPTLMNA
SCHEMBL29947126 0.83 APP (0.51) TDP1TSHRMAPK1MAPTLMNA
SCHEMBL6296295 0.82 TDP1 (0.58) TDP1TSHRMAPK1MAPTLMNA
SCHEMBL27764339 0.81 MAPT (0.48) TDP1TSHRMAPK1MAPTLMNA
SCHEMBL11460934 0.80 VCAM1 (0.51) MAPK1MAPTLMNAALDH1A1APP
SCHEMBL9727361 0.80 AR (0.55) TSHRMAPK1LMNAALDH1A1SIRT6
SCHEMBL15451317 0.78 EPHX1 (0.50) TDP1TSHRMAPTALDH1A1EPHX1
SCHEMBL31480794 0.78 ALDH1A1 (0.51) TDP1TSHRMAPTLMNAALDH1A1

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
CN-115087655-A Benzimidazole derivatives 辉瑞公司 2022-09-20 CN disclosed