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Compound Detail

CHEMBL224827

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CC(C)(C)c1cc(=O)cc(N2CCOCC2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL224827
Phase Preclinical
Structure Type MOL
InChI Key HCEFXOMYHGQVRM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

253.4
MW (Da)
2.24
ALogP
4
HBA
0
HBD
29.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H19NO2S
MW 253.37
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.93

Activity Summary

IC50 1 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 5.97 5.97 1060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA-dependent protein kinase catalytic subunit IC50 = 1060.0 nM 5.97 Inhibition of DNA-PK in HeLa cell nuclear extracts 17371003

Literature References

PubMed DOI Target Context # Activities
17371003 10.1021/jm061121y DNA-dependent protein kinase catalytic subunit 1

Data from ChEMBL 36 via Core Engine