Compound Detail
CHEMBL88533
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O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2ncccc2C(=O)O)c(O)c1)c1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL88533 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLWKGWFBMYWDIT-BDPMCISCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
535.5
MW (Da)
1.83
ALogP
10
HBA
6
HBD
195.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C epsilon type CHEMBL3582 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
| Protein kinase C beta type CHEMBL3045 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| Protein kinase C alpha type CHEMBL299 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C epsilon type | IC50 | = | 8100.0 | nM | 5.09 | Inhibition of partially purified recombinant human calcium insensitive protein k... | 12036372 |
| Protein kinase C beta type | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of partially purified recombinant human calcium sensitive protein kin... | 12036372 |
| Protein kinase C alpha type | IC50 | = | 37000.0 | nM | 4.43 | Inhibition of partially purified recombinant human calcium sensitive protein kin... | 12036372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12036372 | 10.1021/jm020018f | Protein kinase C alpha type | 1 |
| 12036372 | 10.1021/jm020018f | Protein kinase C beta type | 1 |
| 12036372 | 10.1021/jm020018f | Protein kinase C epsilon type | 1 |
Data from ChEMBL 36 via Core Engine