Compound Detail
CHEMBL349208
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CC(=O)OCc1c(C)c2ccc3c(c2oc1=O)[C@@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C(C)(C)O3
Basic Information
| ChEMBL ID | CHEMBL349208 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBEPHGYVTHJNAB-QYPIKLKCSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
708.8
MW (Da)
5.08
ALogP
13
HBA
0
HBD
170.9
PSA (Ų)
0.22
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.58
IC50 1 meas. best 4.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.58 | 7.58 | 26.0 | 1 |
| H9 CHEMBL614806 | IC50 | 4.83 | 4.83 | 14800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 26.0 | nM | 7.58 | Concentration required to inhibit HIV-1 replication in acutely infected H9 lymph... | 14736256 |
| H9 | IC50 | = | 14800.0 | nM | 4.83 | Concentration required to inhibit uninfected H9 cell growth by 50% | 14736256 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14736256 | 10.1021/jm030416y | H9 | 1 |
| 14736256 | 10.1021/jm030416y | Human immunodeficiency virus 1 | 1 |
| 14736256 | 10.1021/jm030416y | ADMET | 1 |
Data from ChEMBL 36 via Core Engine