Compound Detail
CHEMBL89191
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COc1cc(C(=O)O[C@@H]2CCCNCC2NC(=O)c2ccc(O)cc2)cc(OC)c1C(=O)c1c(O)cccc1O
Basic Information
| ChEMBL ID | CHEMBL89191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXQASSOIGZLBSC-AVKWCDSFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
550.6
MW (Da)
2.76
ALogP
10
HBA
5
HBD
163.7
PSA (Ų)
0.21
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cAMP-dependent protein kinase catalytic subunit alpha CHEMBL2654 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| Protein kinase C epsilon type CHEMBL3582 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cAMP-dependent protein kinase catalytic subunit alpha | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of cAMP-dependent Protein kinase A (PKA) | 12036372 |
| Protein kinase C epsilon type | IC50 | = | 36000.0 | nM | 4.44 | Inhibition of partially purified recombinant human calcium insensitive protein k... | 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 |
| 12036372 | 10.1021/jm020018f | cAMP-dependent protein kinase catalytic subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine