SCHEMBL4772099

SCHEMBL4772099

C#CCNS(=O)(=O)c1ccc(Nc2ncc(C#N)c(NCC)n2)cc1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA2 P00918 1/20 0.52
AURKA O14965 2/20 0.47
CDK2 P24941 4/20 0.44
CCNT1 O60563 2/20 0.44
CCNA2 P20248 2/20 0.44
CDK9 P50750 2/20 0.44
CCNA1 P78396 2/20 0.44
CDK1 P06493 5/20 0.43
KDR P35968 5/20 0.43
CCNB1 P14635 1/20 0.42
CCNE1 P24864 1/20 0.42
PRKCQ Q04759 1/20 0.40
SYK P43405 3/20 0.40
LRRK2 Q5S007 3/20 0.39
NPC1 O15118 1/20 0.39
RAB9A P51151 1/20 0.39
PTK2 Q05397 3/20 0.38
DAPK3 O43293 1/20 0.38
JAK2 O60674 1/20 0.38
PRKD3 O94806 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
SCHEMBL4763589 0.87 AURKA (0.51) CA2AURKACDK2CCNT1CCNA2
SCHEMBL4768143 0.87 SYK (0.53) CA2AURKACDK2CCNT1CCNA2
SCHEMBL4772198 0.87 AURKA (0.46) CA2AURKACDK2CCNT1CCNA2
SCHEMBL4766554 0.87 AURKA (0.46) CA2AURKACDK2CCNT1CCNA2
SCHEMBL4766260 0.85 SYK (0.55) AURKACDK2CCNT1CCNA2CDK9
SCHEMBL4772264 0.85 AURKA (0.47) CA2AURKACDK2CCNT1CCNA2
SCHEMBL4774317 0.85 AURKA (0.53) CA2AURKACDK2CCNT1CCNA2
SCHEMBL4768983 0.85 AURKA (0.53) CA2AURKACDK2CCNT1CCNA2
SCHEMBL4763519 0.84 AURKA (0.47) CA2AURKACDK2CCNT1CCNA2
SCHEMBL4773980 0.84 AURKA (0.52) CA2AURKACDK2CCNT1CCNA2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1303496-B9 PYRIMIDINE DERIVATIVES ASTRAZENECA AB (SE) 2008-03-19 EP disclosed
EP-1303496-B1 PYRIMIDINE DERIVATIVES ASTRAZENECA AB (SE) 2007-09-12 EP disclosed
US-6908920-B2 Pyrimidine derivatives ASTRAZENECA AB (SE) 2005-06-21 US disclosed