SCHEMBL31420116

SCHEMBL31420116

CCOC(=O)Nc1cc(-c2cc(C#CC(C)(C)C)c3[nH]nc(N)c3c2)ccn1

nearest known ligand 0.41

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ PIK3C3 Q8NEB9 6/20 0.41
▸ AAK1 Q2M2I8 10/20 0.38
▸ CYP3A4 P08684 2/20 0.38
▸ ROCK2 O75116 2/20 0.37
▸ NR2C2 P49116 2/20 0.37
▸ MKNK2 Q9HBH9 2/20 0.37
▸ CLK1 P49759 1/20 0.37
▸ CLK4 Q9HAZ1 1/20 0.37
▸ GSK3B P49841 1/20 0.36
▸ GAK O14976 1/20 0.36
▸ CHRNA1 P02708 1/20 0.36
▸ SLC6A2 P23975 1/20 0.36
▸ CHRNA7 P36544 1/20 0.36
▸ TAB1 Q15750 1/20 0.36
▸ HIPK4 Q8NE63 1/20 0.36
▸ BMP2K Q9NSY1 1/20 0.36
▸ JAK3 P52333 1/20 0.35
▸ MAPK1 P28482 1/20 0.35

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
SCHEMBL26888299 1.00 PIK3C3 (0.41) PIK3C3AAK1CYP3A4ROCK2NR2C2
SCHEMBL30633143 1.00 PIK3C3 (0.41) PIK3C3AAK1CYP3A4ROCK2NR2C2
SCHEMBL31420553 0.91 PIK3C3 (0.38) PIK3C3AAK1CYP3A4ROCK2NR2C2
SCHEMBL31420823 0.91 PIK3C3 (0.38) PIK3C3AAK1CYP3A4ROCK2NR2C2
SCHEMBL26888282 0.91 PIK3C3 (0.45) PIK3C3AAK1CYP3A4ROCK2NR2C2
SCHEMBL31420502 0.91 PIK3C3 (0.45) PIK3C3AAK1CYP3A4ROCK2NR2C2
SCHEMBL30633163 0.91 PIK3C3 (0.45) PIK3C3AAK1CYP3A4ROCK2NR2C2
SCHEMBL31420109 0.89 MAP4K4 (0.40) PIK3C3AAK1CYP3A4ROCK2NR2C2
SCHEMBL30633148 0.89 MAP4K4 (0.40) PIK3C3AAK1CYP3A4ROCK2NR2C2
SCHEMBL26888322 0.89 MAP4K4 (0.40) PIK3C3AAK1CYP3A4ROCK2NR2C2

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-119562945-A IKK inhibitors 癌症研究技术有限公司 2025-03-04 — — CN claimed
CN-119562945-A IKK inhibitors 癌症研究技术有限公司 2025-03-04 — — CN disclosed
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