Compound Detail
CHEMBL300658
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CC(C)(C)C(=O)OCn1nnc(-c2cccc(O)c2C(=O)c2c(O)cc(C(=O)O[C@@H]3CCC[C@H]3NC(=O)c3ccc(O)cc3)cc2O)n1
Basic Information
| ChEMBL ID | CHEMBL300658 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMXMHNWAISOMLB-PXDATVDWSA-N |
5
Targets
5
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
659.6
MW (Da)
3.45
ALogP
14
HBA
5
HBD
223.3
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Protein kinase C delta type CHEMBL2996 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Protein kinase C epsilon type CHEMBL3582 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Protein kinase C beta type CHEMBL3045 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
| Protein kinase C alpha type CHEMBL299 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.05833 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 150.0 | nM | 6.82 | Inhibition of phorbol 12-myristate-13-acetate induced release of superoxide in h... | - |
| Protein kinase C delta type | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of Human Protein kinase C delta | - |
| Protein kinase C epsilon type | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of Human Protein kinase C epsilon | - |
| Protein kinase C beta type | IC50 | = | 9100.0 | nM | 5.04 | Inhibition of Human Protein kinase C beta 2 | - |
| Protein kinase C alpha type | IC50 | = | 37000.0 | nM | 4.43 | Inhibition of Human Protein kinase C alpha | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00303-B | Protein kinase C alpha type | 1 |
| - | 10.1016/0960-894X(95)00303-B | Protein kinase C beta type | 1 |
| - | 10.1016/0960-894X(95)00303-B | Protein kinase C delta type | 1 |
| - | 10.1016/0960-894X(95)00303-B | Protein kinase C epsilon type | 1 |
| - | 10.1016/0960-894X(95)00303-B | Unchecked | 1 |
| - | 10.1016/0960-894X(95)00303-B | Homo sapiens | 1 |
| - | 10.1016/0960-894X(95)00303-B | ADMET | 1 |
Data from ChEMBL 36 via Core Engine