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Compound Detail

CHEMBL142648

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CCn1c(=O)ccc2cnc(Nc3ccccc3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL142648
Phase Preclinical
Structure Type MOL
InChI Key WSZLNFZLFQJSAJ-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

266.3
MW (Da)
2.56
ALogP
5
HBA
1
HBD
59.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14N4O
MW 266.30
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.29

Activity Summary

IC50 8 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 6.89 6.89 129.0 1
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 6.39 6.39 410.0 1
Cyclin-dependent kinase 4/cyclin D
CHEMBL2095942
 IC50 6.21 6.21 620.0 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 6.21 6.21 620.0 1
Unchecked
CHEMBL612545
 IC50 6.21 6.21 620.0 1
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 5.99 5.99 1015.0 1
Fibroblast growth factor receptor
CHEMBL2095217
 IC50 5.48 5.48 3295.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin A IC50 = 129.0 nM 6.89 Inhibition of Cyclin-dependent kinase 2-cyclin A 11101352
Cyclin-dependent kinase 2/cyclin E IC50 = 410.0 nM 6.39 Inhibition of Cyclin-dependent kinase 2-cyclin E 11101352
Cyclin-dependent kinase 4/cyclin D IC50 = 620.0 nM 6.21 Inhibition of Cyclin-dependent kinase 4-cyclin D 11101352
Cyclin-dependent kinase 4 IC50 = 620.0 nM 6.21 Inhibition of CDK4 (unknown origin) using GST-fused pRb (792 to 928) as substrat... 26115571
Unchecked IC50 = 620.0 nM 6.21 Inhibition of human recombinant CDK4/Cyclin D expressed in baculovirus infected ... 35485642
Cyclin-dependent kinase 1/cyclin B IC50 = 1015.0 nM 5.99 Inhibition of Cyclin-dependent kinase 1-cyclin B 11101352
Fibroblast growth factor receptor IC50 = 3295.0 nM 5.48 Inhibition of Fibroblast growth factor receptor (FGFr) 11101352
Proto-oncogene tyrosine-protein kinase Src IC50 = 21000.0 nM 4.68 Inhibition of c-Src tyrosine kinase 11101352

Literature References

PubMed DOI Target Context # Activities
11101352 10.1021/jm000271k Cyclin-dependent kinase 4/cyclin D 1
11101352 10.1021/jm000271k Cyclin-dependent kinase 1/cyclin B 1
11101352 10.1021/jm000271k Cyclin-dependent kinase 2/cyclin A 1
11101352 10.1021/jm000271k Cyclin-dependent kinase 2/cyclin E 1
11101352 10.1021/jm000271k Fibroblast growth factor receptor 1
11101352 10.1021/jm000271k Proto-oncogene tyrosine-protein kinase Src 1
18468903 10.1016/j.bmc.2008.04.048 Unchecked 1
26115571 10.1016/j.bmcl.2015.05.100 Cyclin-dependent kinase 4 1
35485642 10.1021/acs.jmedchem.1c02064 Unchecked 1

Data from ChEMBL 36 via Core Engine