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SCHEMBL30454874

SCHEMBL30454874

CN1CCN(C(=O)c2ccc(-c3cnc(N)c(OCc4cccc(F)c4C(F)(F)F)n3)cc2)CC1

nearest known ligand 0.56

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ KCNH2 Q12809 7/20 0.56
▸ ATR Q13535 9/20 0.49
▸ CCNE2 O96020 1/20 0.47
▸ CCNE1 P24864 1/20 0.47
▸ CDK2 P24941 1/20 0.47
▸ GSK3B P49841 1/20 0.47
▸ AURKA O14965 1/20 0.45
▸ AURKB Q96GD4 1/20 0.45
▸ MKNK1 Q9BUB5 1/20 0.44
▸ MKNK2 Q9HBH9 1/20 0.44
▸ ABL1 P00519 1/20 0.43
▸ BCR P11274 1/20 0.43

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
SCHEMBL488626 1.00 KCNH2 (0.56) KCNH2ATRCCNE2CCNE1CDK2
SCHEMBL488175 0.93 ATR (0.51) KCNH2ATRAURKAAURKBABL1
SCHEMBL30454557 0.93 ATR (0.51) KCNH2ATRAURKAAURKBABL1
SCHEMBL488677 0.87 ATR (0.53) KCNH2ATR
SCHEMBL30453867 0.87 ATR (0.53) KCNH2ATR
SCHEMBL487938 0.85 ATR (0.54) KCNH2ATR
SCHEMBL30453653 0.85 ATR (0.54) KCNH2ATR
SCHEMBL30454652 0.84 KCNH2 (0.56) KCNH2
SCHEMBL488288 0.84 KCNH2 (0.56) KCNH2
SCHEMBL488522 0.84 MAP4K4 (0.43) KCNH2ATR

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-113181362-B Medicament for preventing and/or treating amyotrophic lateral sclerosis 国立大学法人京都大学 2023-06-13 — — CN disclosed