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Compound Detail

CHEMBL5563688

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Cc1cc(-c2cnn(C)c2)ncc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5563688
Phase Preclinical
Structure Type MOL
InChI Key GDKSDPBBGUPQCM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
19
PK Parameters
17
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
2.33
ALogP
10
HBA
1
HBD
104.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N8O2
MW 420.48
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.66

Activity Summary

IC50 2 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 10.0 10.0 0.1 1
HCT-116
CHEMBL394
 IC50 7.48 7.48 33.3 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 10016.43 ng.hr.mL-1 Rattus norvegicus
AUC 11766.67 ng.hr.mL-1 Rattus norvegicus
CL 7.4 mL.min-1.g-1 Homo sapiens
CL 8.833 mL.min-1.kg-1 Rattus norvegicus
CL 7.0 mL.min-1.kg-1 Rattus norvegicus
CL 2.0 mL.min-1.g-1 Canis lupus familiaris
CL 4.2 mL.min-1.g-1 Macaca mulatta
CL 1.0 mL.min-1.g-1 Rattus norvegicus
CL 1.8 mL.min-1.g-1 Mus musculus
Cmax 2.051 ug.mL-1 Rattus norvegicus
Cmax 4.461 ug.mL-1 Rattus norvegicus
F 85.2 % Rattus norvegicus
T1/2 3.122 hr Homo sapiens
T1/2 5.61 hr Rattus norvegicus
T1/2 5.17 hr Rattus norvegicus
T1/2 11.55 hr Canis lupus familiaris
T1/2 5.5 hr Macaca mulatta
T1/2 2.31 hr Rattus norvegicus
T1/2 12.83 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA-dependent protein kinase catalytic subunit IC50 = 0.1 nM 10.0 Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF m... 38117951
HCT-116 IC50 = 33.26 nM 7.48 Inhibition of colony formation in human HCT-116 cells preincubated with compound... 38117951

Literature References

PubMed DOI Target Context # Activities
38117951 10.1021/acs.jmedchem.3c01338 HCT-116 27
38117951 10.1021/acs.jmedchem.3c01338 ADMET 22
38117951 10.1021/acs.jmedchem.3c01338 Unchecked 9
38117951 10.1021/acs.jmedchem.3c01338 DNA-dependent protein kinase catalytic subunit 3
38117951 10.1021/acs.jmedchem.3c01338 BT-474 1
38117951 10.1021/acs.jmedchem.3c01338 A549 1
38117951 10.1021/acs.jmedchem.3c01338 NCI-H460 1
38117951 10.1021/acs.jmedchem.3c01338 Cytochrome P450 3A4 1
38117951 10.1021/acs.jmedchem.3c01338 Cytochrome P450 2D6 1
38117951 10.1021/acs.jmedchem.3c01338 Cytochrome P450 2C9 1
38117951 10.1021/acs.jmedchem.3c01338 Cytochrome P450 2E1 1
38117951 10.1021/acs.jmedchem.3c01338 Cytochrome P450 1A2 1
38117951 10.1021/acs.jmedchem.3c01338 Cytochrome P450 2C19 1
38117951 10.1021/acs.jmedchem.3c01338 L02 1
38117951 10.1021/acs.jmedchem.3c01338 HEK293 1
38117951 10.1021/acs.jmedchem.3c01338 H9c2 1
38117951 10.1021/acs.jmedchem.3c01338 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine