Compound Detail
CHEMBL245802
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Basic Information
| ChEMBL ID | CHEMBL245802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPIWAGFWLSIMFU-UHFFFAOYSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
385.4
MW (Da)
4.43
ALogP
5
HBA
2
HBD
80.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.52
IC50 1 meas. best 9.3
Ki 1 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | Ki | 9.6 | 9.6 | 0.3 | 1 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| NCI-H1299 CHEMBL612255 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
| Molecular identity unknown CHEMBL612546 | EC50 | 5.46 | 5.46 | 3500.0 | 1 |
| HeLa CHEMBL399 | EC50 | 4.97 | 4.97 | 10600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | Ki | = | 0.2512 | nM | 9.6 | Inhibition of Chk1 | 19385614 |
| Serine/threonine-protein kinase Chk1 | IC50 | = | 0.5 | nM | 9.3 | Inhibition of Chk1 | 17827013 |
| NCI-H1299 | EC50 | = | 300.0 | nM | 6.52 | Inhibition of doxorubicin-induced cell cycle arrest at G2/M phase in H1299 cells... | 17827013 |
| Molecular identity unknown | EC50 | = | 3500.0 | nM | 5.46 | Cell cycle arrest in H1299 cells assessed as accumulation at G2/M phase by FACS | 17827013 |
| HeLa | EC50 | = | 10600.0 | nM | 4.97 | 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 |
| 19385614 | 10.1021/jm801444x | Serine/threonine-protein kinase Chk1 | 1 |
Data from ChEMBL 36 via Core Engine