Compound Detail
CHEMBL433175
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O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2ccccc2C(=O)O)c(O)c1)c1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL433175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPJDEGAKXAUVAC-GWQXNCQPSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
534.5
MW (Da)
2.44
ALogP
9
HBA
6
HBD
182.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cAMP-dependent protein kinase catalytic subunit alpha CHEMBL2654 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Protein kinase C epsilon type CHEMBL3582 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Protein kinase C beta type CHEMBL3045 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| Protein kinase C alpha type CHEMBL299 | IC50 | 5.0 | 5.0 | 10000.0 | 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 | = | 1000.0 | nM | 6.0 | Inhibition of cAMP-dependent Protein kinase A (PKA) | 12036372 |
| Protein kinase C epsilon type | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of partially purified recombinant human calcium insensitive protein k... | 12036372 |
| Protein kinase C beta type | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of partially purified recombinant human calcium sensitive protein kin... | 12036372 |
| Protein kinase C alpha type | IC50 | = | 10000.0 | nM | 5.0 | 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