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Compound Detail

CHEMBL486876

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Nc1cc(C(=O)O)cc(-c2cccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL486876
Phase Preclinical
Structure Type MOL
InChI Key VIXIEDYNABQQSH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
4.24
ALogP
6
HBA
2
HBD
106.0
PSA (Ų)
0.46
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 C26H22N2O5
MW 442.47
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.26

Activity Summary

IC50 1 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 6.29 6.29 510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA-dependent protein kinase catalytic subunit IC50 = 510.0 nM 6.29 Inhibition of DNA-dependent protein kinase 18678488

Literature References

PubMed DOI Target Context # Activities
18678488 10.1016/j.bmcl.2008.07.066 DNA-dependent protein kinase catalytic subunit 1

Data from ChEMBL 36 via Core Engine