Compound Detail
CHEMBL5563712
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Basic Information
| ChEMBL ID | CHEMBL5563712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIQCGSWBXZZAPH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
11
PK Parameters
5
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 |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA-dependent protein kinase catalytic subunit CHEMBL3142 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.56 | 7.56 | 27.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6466.23 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 7303.93 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 4.8 | mL.min-1.g-1 | Homo sapiens |
| CL | 16.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 11.67 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 0.406 | ug.mL-1 | Rattus norvegicus |
| Cmax | 1.315 | ug.mL-1 | Rattus norvegicus |
| F | 88.5 | % | Rattus norvegicus |
| T1/2 | 4.813 | hr | Homo sapiens |
| T1/2 | 11.64 | hr | Rattus norvegicus |
| T1/2 | 7.08 | 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 | = | 1.0 | nM | 9.0 | Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF m... | 38117951 |
| HCT-116 | IC50 | = | 27.46 | nM | 7.56 | 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 | 12 |
| 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 | HCT-116 | 2 |
| 38117951 | 10.1021/acs.jmedchem.3c01338 | NCI-H460 | 1 |
Data from ChEMBL 36 via Core Engine