Compound Detail
CHEMBL5411336
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Basic Information
| ChEMBL ID | CHEMBL5411336 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSHUOGPDXYGGSW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
4.50
ALogP
6
HBA
1
HBD
83.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 9.27 | 9.27 | 0.5 | 1 |
| Serine-protein kinase ATM CHEMBL3797 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 94.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.25 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 0.54 | nM | 9.27 | Inhibition of colony formation in human HCT-116 cells preincubated for 1 hr foll... | 37438997 |
| Serine-protein kinase ATM | IC50 | = | 0.9 | nM | 9.05 | Inhibition of ATM (unknown origin) preincubated with compound for 30 mins follow... | 37438997 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37438997 | 10.1021/acs.jmedchem.3c00082 | HCT-116 | 3 |
| 37438997 | 10.1021/acs.jmedchem.3c00082 | ADMET | 2 |
| 37438997 | 10.1021/acs.jmedchem.3c00082 | Serine-protein kinase ATM | 2 |
| 37438997 | 10.1021/acs.jmedchem.3c00082 | Serine/threonine-protein kinase ATR | 1 |
Data from ChEMBL 36 via Core Engine