Compound Detail
CHEMBL195373
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Basic Information
| ChEMBL ID | CHEMBL195373 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPNTXIYIFCQOMG-UHFFFAOYSA-N |
2
Targets
4
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
359.8
MW (Da)
2.81
ALogP
6
HBA
2
HBD
109.2
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.3
IC50 1 meas. best 8.52
Ki 1 meas. best 8.5
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 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | Ki | 8.5 | 8.5 | 3.2 | 1 |
| HeLa CHEMBL399 | EC50 | 5.3 | 5.015 | 5000.0 | 2 |
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 Serine/threonine-protein kinase Chk1 | 15857116 |
| Serine/threonine-protein kinase Chk1 | Ki | = | 3.162 | nM | 8.5 | Inhibition of Chk1 | 19385614 |
| HeLa | EC50 | = | 5000.0 | nM | 5.3 | Anti-proliferative activity against HeLa cells in the presence of 150 nM of doxo... | 15857116 |
| HeLa | EC50 | = | 18700.0 | nM | 4.73 | Anti-proliferative activity against HeLa cells | 15857116 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15857116 | 10.1021/jm048989d | HeLa | 3 |
| 15857116 | 10.1021/jm048989d | Serine/threonine-protein kinase Chk1 | 1 |
| 19385614 | 10.1021/jm801444x | Serine/threonine-protein kinase Chk1 | 1 |
Data from ChEMBL 36 via Core Engine