Compound Detail
CHEMBL313761
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COc1cc(=O)oc2c3c(ccc12)OC(C)(C)[C@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL313761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRHCXLDAKUKKBL-QFSSIGTRSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
652.7
MW (Da)
4.71
ALogP
12
HBA
0
HBD
153.9
PSA (Ų)
0.25
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| H9 CHEMBL614806 | EC50 | 8.56 | 8.56 | 2.8 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.3 | 6.41 | 50.0 | 2 |
| CEM-SS CHEMBL614548 | EC50 | 6.9 | 6.9 | 125.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H9 | EC50 | = | 2.76 | nM | 8.56 | Anti-HIV activity was evaluated for the concentration that inhibits viral replic... | - |
| Human immunodeficiency virus 1 | EC50 | = | 50.0 | nM | 7.3 | Antiviral activity against HIV1 3B infected in H9 cells assessed as inhibition o... | 20187635 |
| CEM-SS | EC50 | = | 125.0 | nM | 6.9 | The compound was tested for anti HIV activity in CEM-SS cell lines | 10411486 |
| Human immunodeficiency virus 1 | EC50 | = | 2990.0 | nM | 5.52 | Antiviral activity against HIV-1 in H9 lymphocytes. | 10411486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)10050-6 | H9 | 2 |
| 10411486 | 10.1021/jm9900624 | Human immunodeficiency virus 1 | 2 |
| 10411486 | 10.1021/jm9900624 | CEM-SS | 2 |
| 10411486 | 10.1021/jm9900624 | ADMET | 2 |
| - | 10.1016/S0960-894X(97)10050-6 | ADMET | 1 |
| 20187635 | 10.1021/np900821e | HUVEC | 1 |
| 20187635 | 10.1021/np900821e | H9 | 1 |
| 20187635 | 10.1021/np900821e | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine