Compound Detail
CHEMBL4576842
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CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(-c4cccc(S(=O)(=O)N(CC)CC)c4)cc3C(=O)OCC(C)(C)[C@]1(O)O2
Basic Information
| ChEMBL ID | CHEMBL4576842 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTHNHOYKBNNVTQ-LMQHQRNHSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
846.0
MW (Da)
5.49
ALogP
14
HBA
2
HBD
201.5
PSA (Ų)
0.10
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.51
Ki 1 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C delta type CHEMBL2996 | Ki | 8.44 | 8.44 | 3.6 | 1 |
| Chikungunya virus CHEMBL4296563 | EC50 | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C delta type | Ki | = | 3.6 | nM | 8.44 | Inhibition of [3H]PDBu binding to recombinant full length human PKCdelta express... | 26900711 |
| Chikungunya virus | EC50 | = | 3100.0 | nM | 5.51 | Antiviral activity against Chikungunya virus 899 infected in African green monke... | 26900711 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26900711 | 10.1021/acs.jnatprod.5b01017 | Unchecked | 1 |
| 26900711 | 10.1021/acs.jnatprod.5b01017 | Chikungunya virus | 1 |
| 26900711 | 10.1021/acs.jnatprod.5b01017 | Protein kinase C delta type | 1 |
Data from ChEMBL 36 via Core Engine