Compound Detail
CHEMBL220002
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Basic Information
| ChEMBL ID | CHEMBL220002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIJUFQYEGFLDAZ-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
373.8
MW (Da)
3.59
ALogP
6
HBA
2
HBD
109.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.57
IC50 3 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 8.15 | 8.0867 | 7.0 | 3 |
| NCI-H1299 CHEMBL612255 | EC50 | 5.57 | 5.57 | 2700.0 | 1 |
| HeLa CHEMBL399 | EC50 | 5.52 | 4.88 | 3040.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 560.7 | ng.hr.mL-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of recombinant Chk1 | 17352464 |
| Serine/threonine-protein kinase Chk1 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of Chk1 | 17935989 |
| Serine/threonine-protein kinase Chk1 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of Chk1 enzyme by radiometric assay | 17931867 |
| NCI-H1299 | EC50 | = | 2700.0 | nM | 5.57 | Inhibition of accumulation of H1299 cells in G2/M phase in presence of doxorubic... | 17352464 |
| HeLa | EC50 | = | 3040.0 | nM | 5.52 | Cytotoxicity against HeLa cells in presence of doxorubicin by MTS assay | 17352464 |
| HeLa | EC50 | = | 57570.0 | nM | 4.24 | Antiproliferative activity against human HeLa cells by MTS assay | 17931867 |
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 |
| 17931867 | 10.1016/j.bmcl.2007.09.088 | NCI-H1299 | 1 |
| 17931867 | 10.1016/j.bmcl.2007.09.088 | Serine/threonine-protein kinase Chk1 | 1 |
| 17931867 | 10.1016/j.bmcl.2007.09.088 | HeLa | 1 |
| 17935989 | 10.1016/j.bmcl.2007.09.063 | Serine/threonine-protein kinase Chk1 | 1 |
| 17935989 | 10.1016/j.bmcl.2007.09.063 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine