Compound Detail
CHEMBL558077
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COc1cc(-c2ccc3c(c2)Nc2ccc(C(C)(C)CO)cc2NC3=O)ccc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL558077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPAZZEFOFSMQNQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
433.5
MW (Da)
4.85
ALogP
6
HBA
3
HBD
113.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | Ki | 8.8 | 8.8 | 1.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | Ki | = | 1.585 | nM | 8.8 | 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