Compound Detail
CHEMBL88454
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O=C(NC1CNCC1OC(=O)c1cc(O)c(C(=O)Nc2ccccc2C(=O)O)c(O)c1)c1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL88454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOIICKDIATWVAT-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
521.5
MW (Da)
1.68
ALogP
9
HBA
7
HBD
194.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cAMP-dependent protein kinase catalytic subunit alpha CHEMBL2654 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Protein kinase C epsilon type CHEMBL3582 | IC50 | 4.41 | 4.41 | 39000.0 | 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 | = | 1900.0 | nM | 5.72 | Inhibition of cAMP-dependent Protein kinase A (PKA) | 12036372 |
| Protein kinase C epsilon type | IC50 | = | 39000.0 | nM | 4.41 | 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