Compound Detail
CHEMBL562875
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COc1cc(-c2ccc3c(c2)Nc2ccc(CC(=O)N(C)C)cc2NC3=O)ccc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL562875 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDMSWGUJFDPKLS-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
4.21
ALogP
6
HBA
2
HBD
113.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | Ki | 8.2 | 8.2 | 6.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | Ki | = | 6.31 | nM | 8.2 | Inhibition of Chk1 | 19385614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19385614 | 10.1021/jm801444x | Serine/threonine-protein kinase Chk1 | 1 |
Data from ChEMBL 36 via Core Engine