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Compound Detail

CHEMBL485602

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COCCN(C)S(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL485602
Phase Preclinical
Structure Type MOL
InChI Key VORFQISDCVONQN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
2.20
ALogP
8
HBA
1
HBD
102.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24N6O3S
MW 416.51
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.82

Activity Summary

IC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2 IC50 = 400.0 nM 6.4 Inhibition of CDK2 18815031

Literature References

PubMed DOI Target Context # Activities
18815031 10.1016/j.bmcl.2008.09.024 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine