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Compound Detail

CHEMBL180379

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CNS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2c[nH]nc2CC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL180379
Phase Preclinical
Structure Type MOL
InChI Key MTIKFQKFTRIHCE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
0.37
ALogP
6
HBA
3
HBD
135.8
PSA (Ų)
0.61
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 C16H16N6O3S
MW 372.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.75

Activity Summary

IC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin A IC50 = 40.0 nM 7.4 Inhibition of Cyclin A-cyclin-dependent kinase 2 15713378

Literature References

PubMed DOI Target Context # Activities
15713378 10.1016/j.bmcl.2005.01.023 Cyclin-dependent kinase 2/cyclin A 1
15713378 10.1016/j.bmcl.2005.01.023 A2780 1

Data from ChEMBL 36 via Core Engine