Compound Detail
CHEMBL2325698
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cccc3[nH]ccc23)n1
Basic Information
| ChEMBL ID | CHEMBL2325698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPEFLCUWGQVWOL-OAHLLOKOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
3.27
ALogP
6
HBA
1
HBD
88.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 6.77 | 6.065 | 170.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR | IC50 | = | 170.0 | nM | 6.77 | Inhibition of ATR in human HeLa cell nuclear extracts using glutathione S-transf... | 23394205 |
| Serine/threonine-protein kinase ATR | IC50 | = | 4400.0 | nM | 5.36 | 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 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 23394205 | 10.1021/jm301859s | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine