SCHEMBL31453237

SCHEMBL31453237

C=C(C)c1cc([N+](=O)[O-])cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C

nearest known ligand 0.40

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.40
CYP2C19 P33261 2/20 0.37
MAPT P10636 6/20 0.34
GAA P10253 2/20 0.34
HTT P42858 1/20 0.34
CYP1A2 P05177 1/20 0.33
AURKA O14965 1/20 0.33
RPS6KB1 P23443 1/20 0.33
OPRK1 P41145 1/20 0.32
USP30 Q70CQ3 1/20 0.32
NPC1 O15118 2/20 0.32
RAB9A P51151 2/20 0.32
SMN1; SMN2 Q16637 2/20 0.32
LMNA P02545 2/20 0.32
ALOX5 P09917 1/20 0.32
TDP1 Q9NUW8 1/20 0.31
PDPK1 O15530 1/20 0.31

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
SCHEMBL1163011 0.83 ALDH1A1 (0.43) ALDH1A1CYP2C19MAPTGAAHTT
SCHEMBL31453130 0.83 ALDH1A1 (0.46) ALDH1A1CYP2C19MAPTGAAHTT
SCHEMBL31453190 0.81 ALDH1A1 (0.42) ALDH1A1CYP2C19MAPTGAAHTT
SCHEMBL31453191 0.81 ALDH1A1 (0.42) ALDH1A1CYP2C19MAPTGAAHTT
SCHEMBL9909962 0.81 ALDH1A1 (0.42) ALDH1A1CYP2C19MAPTGAAHTT
SCHEMBL31453153 0.81 ALDH1A1 (0.41) ALDH1A1CYP2C19MAPTGAAHTT
SCHEMBL13199838 0.80 AAK1 (0.35) ALDH1A1USP30PDPK1
SCHEMBL13199839 0.78 PDPK1 (0.32) PDPK1
SCHEMBL21543096 0.78 MAPT (0.37) ALDH1A1MAPTHTTNPC1RAB9A
SCHEMBL31453189 0.78 ALDH1A1 (0.39) ALDH1A1CYP2C19MAPTGAAHTT

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-2025051157-A1 PYRIDINE-2(1H)-KETONE PRMT5-MTA INHIBITOR, AND PHARMACEUTICAL COMPOSITION AND USE THEREOF 赛诺哈勃药业(成都)有限公司 2025-03-13 WO disclosed