Compound Detail
CHEMBL4212128
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CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](COC)OC(=O)CCOc3ccccc3C(=O)OCC(C)(C)[C@]1(O)O2
Basic Information
| ChEMBL ID | CHEMBL4212128 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISUJKUPYMWZELZ-VVJAQJQHSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
648.8
MW (Da)
4.45
ALogP
12
HBA
1
HBD
153.1
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.66
Ki 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C delta type CHEMBL2996 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Chikungunya virus CHEMBL4296563 | EC50 | 5.66 | 5.3475 | 2200.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C delta type | Ki | = | 1000.0 | nM | 6.0 | Inhibition of [3H]PDBu binding to recombinant full length human PKCdelta express... | 26900711 |
| Chikungunya virus | EC50 | = | 2200.0 | nM | 5.66 | Antiviral activity against Chikungunya virus 899 infected in African green monke... | 26900711 |
| Chikungunya virus | EC50 | = | 4100.0 | nM | 5.39 | Antiviral activity against Chikungunya virus 899 infected in African green monke... | 28689975 |
| Chikungunya virus | EC50 | = | 6000.0 | nM | 5.22 | Antiviral activity against Chikungunya virus 899 infected in African green monke... | 28689975 |
| Chikungunya virus | EC50 | = | 7500.0 | nM | 5.12 | Antiviral activity against Chikungunya virus 899 infected in African green monke... | 28689975 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28689975 | 10.1016/j.bmc.2017.06.049 | Chikungunya virus | 3 |
| 28689975 | 10.1016/j.bmc.2017.06.049 | Unchecked | 1 |
| 26900711 | 10.1021/acs.jnatprod.5b01017 | Chikungunya virus | 1 |
| 26900711 | 10.1021/acs.jnatprod.5b01017 | Unchecked | 1 |
| 26900711 | 10.1021/acs.jnatprod.5b01017 | Protein kinase C delta type | 1 |
| 26900711 | 10.1021/acs.jnatprod.5b01017 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine