Compound Detail
CHEMBL431955
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O=C(N[C@H]1C[C@@H](CO)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL431955 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKJRKRPDNLRZPQ-CBJTVTONSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
551.5
MW (Da)
2.16
ALogP
10
HBA
7
HBD
210.9
PSA (Ų)
0.16
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C delta type CHEMBL2996 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Protein kinase C beta type CHEMBL3045 | IC50 | 7.7 | 7.46 | 20.0 | 2 |
| Protein kinase C eta type CHEMBL3616 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Protein kinase C gamma type CHEMBL2938 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| Protein kinase C alpha type CHEMBL299 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Protein kinase C epsilon type CHEMBL3582 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Protein kinase C zeta type CHEMBL3438 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C beta type | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human Protein kinase C beta 2 | - |
| Protein kinase C delta type | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human Protein kinase C delta | - |
| Protein kinase C eta type | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human Protein Kinase C eta | - |
| Protein kinase C gamma type | IC50 | = | 45.0 | nM | 7.35 | Inhibition of human Protein kinase C gamma | - |
| Protein kinase C beta type | IC50 | = | 60.0 | nM | 7.22 | Inhibition of human Protein kinase C beta 1 | - |
| Protein kinase C alpha type | IC50 | = | 80.0 | nM | 7.1 | Inhibition of human Protein kinase C alpha | - |
| Protein kinase C epsilon type | IC50 | = | 260.0 | nM | 6.58 | Inhibition of human Protein kinase C epsilon | - |
| Protein kinase C zeta type | IC50 | = | 34000.0 | nM | 4.47 | Inhibition of Protein kinase C zeta | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00367-3 | Protein kinase C beta type | 2 |
| - | 10.1016/0960-894X(95)00367-3 | Protein kinase C alpha type | 1 |
| - | 10.1016/0960-894X(95)00367-3 | Protein kinase C gamma type | 1 |
| - | 10.1016/0960-894X(95)00367-3 | Protein kinase C delta type | 1 |
| - | 10.1016/0960-894X(95)00367-3 | Protein kinase C epsilon type | 1 |
| - | 10.1016/0960-894X(95)00367-3 | Protein kinase C eta type | 1 |
| - | 10.1016/0960-894X(95)00367-3 | Protein kinase C zeta type | 1 |
Data from ChEMBL 36 via Core Engine