Compound Detail
CHEMBL400689
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Basic Information
| ChEMBL ID | CHEMBL400689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSCASMLRSQQEQP-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
430.5
MW (Da)
3.63
ALogP
6
HBA
1
HBD
83.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.57
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| NCI-H1299 CHEMBL612255 | EC50 | 5.57 | 5.57 | 2700.0 | 1 |
| HeLa CHEMBL399 | EC50 | 4.86 | 4.86 | 13900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of Chk1 | 17827013 |
| NCI-H1299 | EC50 | = | 2700.0 | nM | 5.57 | Inhibition of doxorubicin-induced cell cycle arrest at G2/M phase in H1299 cells... | 17827013 |
| HeLa | EC50 | = | 13900.0 | nM | 4.86 | Cytotoxicity against HeLa cells by MTS assay | 17827013 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17827013 | 10.1016/j.bmcl.2007.07.102 | Serine/threonine-protein kinase Chk1 | 1 |
| 17827013 | 10.1016/j.bmcl.2007.07.102 | Molecular identity unknown | 1 |
| 17827013 | 10.1016/j.bmcl.2007.07.102 | HeLa | 1 |
| 17827013 | 10.1016/j.bmcl.2007.07.102 | NCI-H1299 | 1 |
Data from ChEMBL 36 via Core Engine