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Compound Detail

CHEMBL1270818

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Cn1cc(C(N)=O)c2c1-c1nc(NC3CCN(S(C)(=O)=O)CC3)ncc1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1270818
Phase Preclinical
Structure Type MOL
InChI Key KTHBXZCLQRQLAW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
0.52
ALogP
7
HBA
2
HBD
123.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N6O3S
MW 404.50
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.28

Activity Summary

IC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin A IC50 = 1.0 nM 9.0 Inhibition of CDK2/cyclin A 20869873

Literature References

PubMed DOI Target Context # Activities
20869873 10.1016/j.bmcl.2010.08.131 Cyclin-dependent kinase 2/cyclin A 1

Data from ChEMBL 36 via Core Engine