SCHEMBL31455204

SCHEMBL31455204

COC(=O)C1CCC(C(=O)Nc2ccc(Nc3nc(-c4ccccc4)ccc3[N+](=O)[O-])c(C)n2)C1

nearest known ligand 0.38

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 3/20 0.38
GSK3A P49840 2/20 0.38
ADORA1 P30542 8/20 0.38
ADORA2A P29274 6/20 0.38
ADORA3 P0DMS8 6/20 0.38
MAPK8 P45983 1/20 0.35
MAPK10 P53779 1/20 0.35
ABCB1 P08183 2/20 0.33
NPC1 O15118 1/20 0.33
KDM4E B2RXH2 1/20 0.33
HTT P42858 1/20 0.33
ATM Q13315 1/20 0.33
HPGD P15428 1/20 0.33
CDC25A P30304 1/20 0.33
CDC25B P30305 1/20 0.33
CDC25C P30307 1/20 0.33
DUSP3 P51452 1/20 0.33

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
SCHEMBL31455019 0.89 GSK3A (0.34) GSK3BGSK3AADORA1ADORA2AADORA3
SCHEMBL31455325 0.86 HDAC1 (0.41) GSK3BGSK3AADORA1ADORA2AADORA3
SCHEMBL31455069 0.85 GSK3A (0.35) GSK3BGSK3AADORA1ADORA2AADORA3
SCHEMBL31455094 0.85 ADORA1 (0.35) GSK3BGSK3AADORA1ADORA2AADORA3
SCHEMBL31455406 0.84 CYP3A4 (0.34) GSK3BGSK3AADORA1ADORA2AADORA3
SCHEMBL31455361 0.83 ADORA1 (0.40) GSK3BGSK3AADORA1ADORA2AADORA3
SCHEMBL31455449 0.83 GSK3B (0.39) GSK3BGSK3AADORA1ADORA2AADORA3
SCHEMBL31455065 0.82 ABCB1 (0.44) GSK3BADORA1ADORA2AADORA3ABCB1
SCHEMBL31420327 0.81 GSK3B (0.37) GSK3BGSK3AADORA1ADORA2AADORA3
SCHEMBL31455141 0.76 POLB (0.36) ABCB1NPC1KDM4EHTTHPGD

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-2025059577-A1 SUBSTITUTED AMINOPYRIDINE COMPOUNDS FOR USE AS AKT1 INHIBITORS ATAVISTIK BIO, INC. (US) 2025-03-20 WO disclosed