Compound Detail
CHEMBL5571791
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CO[C@H]1CC[C@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN(C)C)cc5)cc4c32)C1
Basic Information
| ChEMBL ID | CHEMBL5571791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VICUFCKPAORKNQ-GMAHTHKFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
4.63
ALogP
7
HBA
0
HBD
61.5
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine-protein kinase ATM CHEMBL3797 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 4.7 | 4.7 | 19952.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine-protein kinase ATM | IC50 | = | 0.5012 | nM | 9.3 | Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Ho... | 38306388 |
| Serine/threonine-protein kinase ATR | IC50 | = | 19952.62 | nM | 4.7 | Inhibition of ATR in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Ho... | 38306388 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38306388 | 10.1021/acs.jmedchem.3c02277 | ADMET | 6 |
| 38306388 | 10.1021/acs.jmedchem.3c02277 | No relevant target | 2 |
| 38306388 | 10.1021/acs.jmedchem.3c02277 | Serine-protein kinase ATM | 1 |
| 38306388 | 10.1021/acs.jmedchem.3c02277 | Serine/threonine-protein kinase ATR | 1 |
Data from ChEMBL 36 via Core Engine