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Compound Detail

CHEMBL5591635

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Cc1cc(-c2ccc(C=O)o2)ncc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5591635
Phase Preclinical
Structure Type MOL
InChI Key BVMCPDLSBHSGKZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
11
PK Parameters
4
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
3.00
ALogP
10
HBA
1
HBD
117.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N6O4
MW 434.46
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.10

Activity Summary

IC50 1 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 9.7 9.7 0.2 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 7.83 ng.hr.mL-1 Rattus norvegicus
AUC 29.93 ng.hr.mL-1 Rattus norvegicus
CL 70.6 mL.min-1.g-1 Homo sapiens
CL 6791.0 mL.min-1.kg-1 Rattus norvegicus
CL 2420.17 mL.min-1.kg-1 Rattus norvegicus
Cmax 0.00224 ug.mL-1 Rattus norvegicus
Cmax 0.02519 ug.mL-1 Rattus norvegicus
F 36.16 % Rattus norvegicus
T1/2 0.3267 hr Homo sapiens
T1/2 34.35 hr Rattus norvegicus
T1/2 9.79 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA-dependent protein kinase catalytic subunit IC50 = 0.2 nM 9.7 Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF m... 38117951

Literature References

PubMed DOI Target Context # Activities
38117951 10.1021/acs.jmedchem.3c01338 ADMET 11
38117951 10.1021/acs.jmedchem.3c01338 DNA-dependent protein kinase catalytic subunit 3
38117951 10.1021/acs.jmedchem.3c01338 HCT-116 1
38117951 10.1021/acs.jmedchem.3c01338 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine