Compound Detail
CHEMBL5563030
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Cc1cc(-c2cnn(C)c2)ncc1Nc1ncc2c(n1)n(C1CCN(C(=O)C3CC3(F)F)CC1)c(=O)n2C
Basic Information
| ChEMBL ID | CHEMBL5563030 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKBPAJKGGZKFHP-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
523.5
MW (Da)
2.80
ALogP
10
HBA
1
HBD
115.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA-dependent protein kinase catalytic subunit CHEMBL3142 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA-dependent protein kinase catalytic subunit | IC50 | = | 12.0 | nM | 7.92 | 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 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine