Compound Detail
CHEMBL2325717
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Basic Information
| ChEMBL ID | CHEMBL2325717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPWJEDKQKWRJRP-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
1.89
ALogP
7
HBA
1
HBD
101.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 6.75 | 5.94 | 180.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR | IC50 | = | 180.0 | nM | 6.75 | Inhibition of ATR in human HeLa cell nuclear extracts using glutathione S-transf... | 23394205 |
| Serine/threonine-protein kinase ATR | IC50 | = | 180.0 | nM | 6.75 | Inhibition of ATR in human HeLa cell nuclear extract using GST-fused p53N66 as s... | 30346772 |
| Serine/threonine-protein kinase ATR | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of ATR in human HT29 cells after 60 mins by Hoechst 33258 staining-ba... | 30346772 |
| Serine/threonine-protein kinase ATR | IC50 | = | 8900.0 | nM | 5.05 | Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cell... | 23394205 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23394205 | 10.1021/jm301859s | Serine/threonine-protein kinase ATR | 2 |
| 30346772 | 10.1021/acs.jmedchem.8b01187 | Serine/threonine-protein kinase ATR | 2 |
| 30346772 | 10.1021/acs.jmedchem.8b01187 | No relevant target | 1 |
| 30346772 | 10.1021/acs.jmedchem.8b01187 | Cytochrome P450 3A4 | 1 |
| 30346772 | 10.1021/acs.jmedchem.8b01187 | Cytochrome P450 1A2 | 1 |
| 30346772 | 10.1021/acs.jmedchem.8b01187 | Cytochrome P450 2C19 | 1 |
| 30346772 | 10.1021/acs.jmedchem.8b01187 | Cytochrome P450 2C9 | 1 |
| 30346772 | 10.1021/acs.jmedchem.8b01187 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine