SCHEMBL12898121

SCHEMBL12898121

CCOCCC(C)CNc1ccc(Cl)c(-c2cc(N[C@H]3CC[C@H](NC[C@H]4CCCO4)CC3)ncc2Cl)n1

nearest known ligand 0.63

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CCNT1 O60563 17/20 0.63
CDK9 P50750 5/20 0.43
CCNK O75909 3/20 0.43
CDK14 O94921 1/20 0.38
CDK1 P06493 1/20 0.38
CCNA2 P20248 1/20 0.38
CDK2 P24941 1/20 0.38
CDK5 Q00535 1/20 0.38
CDK16 Q00536 1/20 0.38
CDK17 Q00537 1/20 0.38
CDK18 Q07002 1/20 0.38
DYRK1B Q9Y463 1/20 0.38

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
SCHEMBL15088533 0.81 CCNT1 (0.77) CCNT1
SCHEMBL1192259 0.81 CCNT1 (0.77) CCNT1
SCHEMBL1192222 0.81 CCNT1 (0.77) CCNT1
SCHEMBL12889616 0.80 CCNT1 (0.65) CCNT1CDK9CCNK
SCHEMBL16588570 0.79 CCNT1 (0.78) CCNT1CDK9CCNK
SCHEMBL1192438 0.78 CCNT1 (1.00) CCNT1CDK9CCNKCDK14CDK1
SCHEMBL1192286 0.78 CCNT1 (1.00) CCNT1CDK9CCNKCDK14CDK1
SCHEMBL12850250 0.72 CCNT1 (0.75) CCNT1
SCHEMBL16588571 0.71 CCNK (0.64) CCNT1CDK9CCNK
SCHEMBL1192004 0.70 CCNT1 (0.77) CCNT1CDK9CCNK

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-2011012661-A1 PYRIDINE AND PYRAZINE DERIVATIVES AS PROTEIN KINASE MODULATORS NOVARTIS AG (CH) 2011-02-03 WO disclosed