Compound Detail
CHEMBL4213503
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C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN4CCCC4)nc3)cc12)C1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL4213503 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYWJSGGRPKNQPE-IBGZPJMESA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
3.88
ALogP
8
HBA
2
HBD
115.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine-protein kinase ATM CHEMBL3797 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 23.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine-protein kinase ATM | IC50 | = | 1.8 | nM | 8.74 | Inhibition of ATM autophosphorylation at Ser1981 residue in human HT-29 cells me... | 30128072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30128072 | 10.1021/acsmedchemlett.8b00200 | ADMET | 4 |
| 30128072 | 10.1021/acsmedchemlett.8b00200 | No relevant target | 2 |
| 30128072 | 10.1021/acsmedchemlett.8b00200 | Serine-protein kinase ATM | 1 |
| 30128072 | 10.1021/acsmedchemlett.8b00200 | Serine/threonine-protein kinase ATR | 1 |
| 30128072 | 10.1021/acsmedchemlett.8b00200 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine