Compound Detail
CHEMBL89591
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Cn1nnnc1-c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc1O
Basic Information
| ChEMBL ID | CHEMBL89591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQNBVFSWJQHISD-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
559.5
MW (Da)
2.44
ALogP
12
HBA
5
HBD
197.0
PSA (Ų)
0.16
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cAMP-dependent protein kinase catalytic subunit alpha CHEMBL2654 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
| Protein kinase C beta type CHEMBL3045 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Protein kinase C epsilon type CHEMBL3582 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Protein kinase C alpha type CHEMBL299 | IC50 | 4.96 | 4.96 | 11000.0 | 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 | = | 470.0 | nM | 6.33 | Inhibition of cAMP-dependent Protein kinase A (PKA) | 12036372 |
| Protein kinase C beta type | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of partially purified recombinant human calcium sensitive protein kin... | 12036372 |
| Protein kinase C epsilon type | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of partially purified recombinant human calcium insensitive protein k... | 12036372 |
| Homo sapiens | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of phorbol-12-myristate-13-acetate (PMA)induced superoxide burst in h... | 12036372 |
| Protein kinase C alpha type | IC50 | = | 11000.0 | nM | 4.96 | 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 |
| 12036372 | 10.1021/jm020018f | cAMP-dependent protein kinase catalytic subunit alpha | 1 |
| 12036372 | 10.1021/jm020018f | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine