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Compound Detail

CHEMBL181606

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CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(NC3CCCC(N)C3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL181606
Phase Preclinical
Structure Type MOL
InChI Key GOXWKSGPJSRKKD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
3.53
ALogP
8
HBA
3
HBD
117.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H33N7O2S
MW 471.63
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.45

Activity Summary

IC50 1 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2
CHEMBL301
 IC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2 IC50 = 2100.0 nM 5.68 Inhibitory concentration for Cyclin-dependent kinase 2 was determined in the pre... 15686876

Literature References

PubMed DOI Target Context # Activities
15686876 10.1016/j.bmcl.2004.12.073 Cyclin-dependent kinase 2 1
15686876 10.1016/j.bmcl.2004.12.073 Glycogen synthase kinase-3 beta 1
15686876 10.1016/j.bmcl.2004.12.073 HCT-116 1

Data from ChEMBL 36 via Core Engine