SCHEMBL28856441

SCHEMBL28856441

CCc1c(C(=NC(N)=O)c2ccccc2)ccc([N+](=O)[O-])c1CC

nearest known ligand 0.40

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.40
MAPT P10636 3/20 0.40
MAPK1 P28482 1/20 0.39
CES2 O00748 2/20 0.38
FBP1 P09467 1/20 0.37
CTSD P07339 1/20 0.36
CES1 P23141 1/20 0.36
MEN1 O00255 2/20 0.35
KMT2A Q03164 2/20 0.35
GLA P06280 1/20 0.34
CYP1A2 P05177 1/20 0.34
PLAU P00749 1/20 0.34
HTT P42858 2/20 0.34
POLB P06746 1/20 0.34
LMNA P02545 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
SCHEMBL28201889 0.84 ALDH1A1 (0.34) ALDH1A1MAPTCES2FBP1CES1
SCHEMBL27907793 0.80 MAPK1 (0.48) ALDH1A1MAPK1CES2FBP1CTSD
SCHEMBL27516905 0.77 MAPT (0.43) ALDH1A1MAPTFBP1CTSDMEN1
SCHEMBL28202467 0.77 MAPT (0.33) ALDH1A1MAPTCES2CES1KMT2A
SCHEMBL28201713 0.75 AGTR1 (0.34) ALDH1A1MAPTCES2CES1KMT2A
SCHEMBL27404046 0.75 MAPK1 (0.43) ALDH1A1MAPTMAPK1CES2FBP1
SCHEMBL28856660 0.73 KMT2A (0.35) ALDH1A1MAPTMEN1KMT2ACYP1A2
SCHEMBL5925550 0.70 DTYMK (0.47) ALDH1A1FBP1HTT
SCHEMBL28079652 0.70 MAPK1 (0.48) ALDH1A1MAPTMAPK1CES2FBP1
SCHEMBL27908040 0.70 TSHR (0.49) ALDH1A1MAPTMAPK1FBP1CTSD

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-107778210-A The synthetic method of 3 selenoindoles class compounds 苏州大学 2018-03-09 CN disclosed