Compound Detail
CHEMBL471549
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Basic Information
| ChEMBL ID | CHEMBL471549 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQZOFFVCEALYHF-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
459.6
MW (Da)
3.11
ALogP
6
HBA
4
HBD
108.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
EC50 1 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Cyclin-dependent kinase 2-associated protein 1 CHEMBL5578 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of Chk1 | 18547806 |
| HT-29 | EC50 | = | 2600.0 | nM | 5.58 | Abrogation of camptothecin induced cell cycle arrest at G2/M phase in human HT29... | 18547806 |
| Cyclin-dependent kinase 2-associated protein 1 | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of Cdk1 | 18547806 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18547806 | 10.1016/j.bmcl.2008.05.016 | HT-29 | 1 |
| 18547806 | 10.1016/j.bmcl.2008.05.016 | Serine/threonine-protein kinase Chk1 | 1 |
| 18547806 | 10.1016/j.bmcl.2008.05.016 | Cyclin-dependent kinase 2-associated protein 1 | 1 |
| 18547806 | 10.1016/j.bmcl.2008.05.016 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine