Compound Detail
CHEMBL223347
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Basic Information
| ChEMBL ID | CHEMBL223347 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYBSDQSSMZDGHR-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
486.0
MW (Da)
4.66
ALogP
9
HBA
3
HBD
134.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.96
IC50 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| NCI-H1299 CHEMBL612255 | EC50 | 6.96 | 6.96 | 110.0 | 1 |
| HeLa CHEMBL399 | EC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of recombinant Chk1 | 17352464 |
| NCI-H1299 | EC50 | = | 110.0 | nM | 6.96 | Inhibition of accumulation of H1299 cells in G2/M phase in presence of doxorubic... | 17352464 |
| HeLa | EC50 | = | 1200.0 | nM | 5.92 | Cytotoxicity against HeLa cells in presence of doxorubicin by MTS assay | 17352464 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17352464 | 10.1021/jm061247v | HeLa | 3 |
| 17352464 | 10.1021/jm061247v | NCI-H1299 | 2 |
| 17352464 | 10.1021/jm061247v | Serine/threonine-protein kinase Chk1 | 1 |
Data from ChEMBL 36 via Core Engine