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Compound Detail

CHEMBL5579677

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Cc1cc(-c2nc[nH]n2)ccc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5579677
Phase Preclinical
Structure Type MOL
InChI Key HCFUXZCHSPSLPK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
11
PK Parameters
4
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
2.32
ALogP
9
HBA
2
HBD
115.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N8O2
MW 406.45
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.61

Activity Summary

IC50 2 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 9.4 9.4 0.4 1
HCT-116
CHEMBL394
 IC50 7.08 7.08 83.3 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1346.62 ng.hr.mL-1 Rattus norvegicus
AUC 4058.25 ng.hr.mL-1 Rattus norvegicus
CL 2.2 mL.min-1.g-1 Homo sapiens
CL 62.0 mL.min-1.kg-1 Rattus norvegicus
CL 20.17 mL.min-1.kg-1 Rattus norvegicus
Cmax 0.7332 ug.mL-1 Rattus norvegicus
Cmax 4.286 ug.mL-1 Rattus norvegicus
F 33.18 % Rattus norvegicus
T1/2 10.5 hr Homo sapiens
T1/2 3.72 hr Rattus norvegicus
T1/2 11.83 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 = 0.4 nM 9.4 Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF m... 38117951
HCT-116 IC50 = 83.27 nM 7.08 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 ADMET 11
38117951 10.1021/acs.jmedchem.3c01338 DNA-dependent protein kinase catalytic subunit 3
38117951 10.1021/acs.jmedchem.3c01338 HCT-116 2
38117951 10.1021/acs.jmedchem.3c01338 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine