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Compound Detail

CHEMBL4586576

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Cn1c(=O)n([C@H]2CC[C@H](O)CC2)c2nc(Nc3ccc4ncnn4c3)ncc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4586576
Phase Preclinical
Structure Type MOL
InChI Key YSRMMKYBTZLTFQ-JOCQHMNTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
1.39
ALogP
10
HBA
2
HBD
115.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N8O2
MW 380.41
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.25

Activity Summary

IC50 1 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 8.2 8.2 6.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA-dependent protein kinase catalytic subunit IC50 = 6.31 nM 8.2 Inhibition of human HeLa cell-derived full length DNA-PK catalytic subunit using... 31851518

Literature References

PubMed DOI Target Context # Activities
31851518 10.1021/acs.jmedchem.9b01684 DNA-dependent protein kinase catalytic subunit 1
31851518 10.1021/acs.jmedchem.9b01684 No relevant target 1

Data from ChEMBL 36 via Core Engine