SCHEMBL22997675

SCHEMBL22997675

COc1nccc(-n2cnc(-c3nc(NC4CCN([S+](C)[O-])CC4)ncc3C(F)(F)F)c2)c1C#N

nearest known ligand 0.39

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ CCNE1 P24864 14/20 0.39
▸ CDK2 P24941 14/20 0.39
▸ CDK1 P06493 10/20 0.39
▸ CDK4 P11802 10/20 0.39
▸ CCNB1 P14635 10/20 0.39
▸ CCND1 P24385 10/20 0.39
▸ CCND3 P30281 10/20 0.39
▸ CDK6 Q00534 10/20 0.39
▸ CDK7 P50613 10/20 0.39
▸ CCNH P51946 10/20 0.39
▸ MNAT1 P51948 10/20 0.39
▸ CCNT1 O60563 7/20 0.39
▸ CDK9 P50750 7/20 0.39
▸ CCNK O75909 4/20 0.36
▸ CDK12 Q9NYV4 4/20 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
SCHEMBL22976977 0.87 CCNE1 (0.54) CCNE1CDK2CDK1CDK4CCNB1
SCHEMBL22997694 0.87 CCNE1 (0.42) CCNE1CDK2CDK1CDK4CCNB1
SCHEMBL22997705 0.85 CCNE1 (0.43) CCNE1CDK2CDK1CDK4CCNB1
SCHEMBL22997745 0.85 CCNE1 (0.41) CCNE1CDK2CDK1CDK4CCNB1
SCHEMBL22997826 0.84 CCNE1 (0.41) CCNE1CDK2CDK1CDK4CCNB1
SCHEMBL23001267 0.82 CCNE1 (0.45) CCNE1CDK2CDK1CDK4CCNB1
SCHEMBL22997848 0.82 CDK7 (0.43) CCNE1CDK2CDK1CDK4CCNB1
SCHEMBL22997741 0.80 CCNE1 (0.40) CCNE1CDK2CDK1CDK4CCNB1
SCHEMBL22997721 0.80 CCNE1 (0.52) CCNE1CDK2CDK1CDK4CCNB1
SCHEMBL22997701 0.80 CCNE1 (0.44) CCNE1CDK2CDK1CDK4CCNB1

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-2021030537-A1 IMIDAZOLYL PYRIMIDINYLAMINE COMPOUNDS AS CDK2 INHIBITORS INCYTE CORPORATION (US) 2021-02-18 — — WO disclosed
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