SCHEMBL31420705

SCHEMBL31420705

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

nearest known ligand 0.44

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ AAK1 Q2M2I8 5/20 0.44
▸ CLK2 P49760 4/20 0.39
▸ CLK3 P49761 1/20 0.39
▸ DYRK1A Q13627 1/20 0.39
▸ PIK3C3 Q8NEB9 6/20 0.38
▸ CYP3A4 P08684 2/20 0.38
▸ SMN1; SMN2 Q16637 1/20 0.38
▸ MAPK1 P28482 1/20 0.36
▸ ADORA3 P0DMS8 1/20 0.36
▸ ADORA2A P29274 1/20 0.36
▸ ADORA1 P30542 1/20 0.36
▸ WNT3A P56704 1/20 0.36

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
SCHEMBL26686446 1.00 AAK1 (0.44) AAK1CLK2CLK3DYRK1APIK3C3
SCHEMBL26686349 0.89 PIK3C3 (0.41) PIK3C3WNT3A
SCHEMBL31420562 0.89 PIK3C3 (0.41) PIK3C3WNT3A
SCHEMBL30633295 0.87 MAPK8 (0.42) PIK3C3MAPK1WNT3A
SCHEMBL26686389 0.87 MAPK8 (0.42) PIK3C3MAPK1WNT3A
SCHEMBL31420498 0.87 MAP4K1 (0.42) PIK3C3CYP3A4
SCHEMBL26686342 0.87 MAP4K1 (0.42) PIK3C3CYP3A4
SCHEMBL31420490 0.85 PIK3C3 (0.52) PIK3C3
SCHEMBL26686481 0.85 PIK3C3 (0.52) PIK3C3
SCHEMBL26686526 0.85 PIK3C3 (0.39) PIK3C3CYP3A4WNT3A

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