Compound Detail
CHEMBL5592744
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Cc1cc(-c2cnn(C)c2)ncc1Nc1ncc2c(n1)n(C1CCN(S(=O)(=O)C3CC3)CC1)c(=O)n2C
Basic Information
| ChEMBL ID | CHEMBL5592744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGCCKXUDTKXYOE-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
2.11
ALogP
11
HBA
1
HBD
132.8
PSA (Ų)
0.41
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA-dependent protein kinase catalytic subunit CHEMBL3142 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.6 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 3.04 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA-dependent protein kinase catalytic subunit | IC50 | = | 2.0 | nM | 8.7 | 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 | DNA-dependent protein kinase catalytic subunit | 3 |
| 38117951 | 10.1021/acs.jmedchem.3c01338 | ADMET | 2 |
| 38117951 | 10.1021/acs.jmedchem.3c01338 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine