Compound Detail
CHEMBL400797
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Basic Information
| ChEMBL ID | CHEMBL400797 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJJMRIXZKWADIS-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
2.64
ALogP
7
HBA
1
HBD
96.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.54
IC50 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| HeLa CHEMBL399 | EC50 | 4.54 | 4.54 | 29000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1700.0 | 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 | = | 1.8 | nM | 8.74 | Inhibition of recombinant CHK1 | 17768051 |
| HeLa | EC50 | = | 29000.0 | nM | 4.54 | Antiproliferative activity against HeLa cells assessed as G2/M arrest by MTS ass... | 17768051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17768051 | 10.1016/j.bmcl.2007.07.069 | Serine/threonine-protein kinase Chk1 | 1 |
| 17768051 | 10.1016/j.bmcl.2007.07.069 | HeLa | 1 |
| 17768051 | 10.1016/j.bmcl.2007.07.069 | No relevant target | 1 |
| 17768051 | 10.1016/j.bmcl.2007.07.069 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine