Compound Detail
CHEMBL435809
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CO[C@H]1[C@@H](N(C)C(=O)c2ccc(C(=O)O)cc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
Basic Information
| ChEMBL ID | CHEMBL435809 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXIWRTOLXWAEJC-YLDZAAMXSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
614.7
MW (Da)
5.61
ALogP
7
HBA
2
HBD
115.0
PSA (Ų)
0.27
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.52 | 7.26 | 30.0 | 2 |
| Protein kinase C (PKC) CHEMBL2093867 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| cAMP-dependent protein kinase (PKA) CHEMBL2094138 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 30.0 | nM | 7.52 | Inhibitory activity against phosphorylase kinase was determined | - |
| Protein kinase C (PKC) | IC50 | = | 62.0 | nM | 7.21 | Inhibitory activity against protein kinase C | - |
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Inhibition of Ribosomal protein S6 kinase | - |
| Epidermal growth factor receptor | IC50 | = | 110.0 | nM | 6.96 | Inhibitory activity against protein tyrosine kinase of Epidermal growth factor r... | - |
| cAMP-dependent protein kinase (PKA) | IC50 | = | 10000.0 | nM | 5.0 | Inhibitory activity against cAMP-dependent protein kinase A was determined | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(94)80004-9 | Unchecked | 2 |
| - | 10.1016/0960-894X(94)80004-9 | Protein kinase C (PKC) | 1 |
| - | 10.1016/0960-894X(94)80004-9 | cAMP-dependent protein kinase (PKA) | 1 |
| - | 10.1016/0960-894X(94)80004-9 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine