Compound Detail
CHEMBL5571138
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Basic Information
| ChEMBL ID | CHEMBL5571138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSFDDCALWNLJHB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
11
PK Parameters
5
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
3.00
ALogP
10
HBA
1
HBD
109.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA-dependent protein kinase catalytic subunit CHEMBL3142 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.1 | 7.1 | 79.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7859.88 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 13178.91 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 1.2 | mL.min-1.g-1 | Homo sapiens |
| CL | 10.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.333 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1.963 | ug.mL-1 | Rattus norvegicus |
| Cmax | 1.96 | ug.mL-1 | Rattus norvegicus |
| F | 59.64 | % | Rattus norvegicus |
| T1/2 | 19.25 | hr | Homo sapiens |
| T1/2 | 4.37 | hr | Rattus norvegicus |
| T1/2 | 3.34 | 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 | = | 3.0 | nM | 8.52 | Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF m... | 38117951 |
| HCT-116 | IC50 | = | 79.34 | nM | 7.1 | 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 | 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 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine