Compound Detail
CHEMBL327259
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CC(C)c1cc(=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 | CHEMBL327259 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUFYDGCXSKWZEI-FQNWRLDFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
664.8
MW (Da)
5.83
ALogP
11
HBA
0
HBD
144.6
PSA (Ų)
0.22
QED
3
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CEM-SS CHEMBL614548 | EC50 | 6.23 | 6.23 | 584.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.5 | 5.5 | 3150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CEM-SS | EC50 | = | 584.0 | nM | 6.23 | The compound was tested for anti HIV activity in CEM-SS cell lines | 10411486 |
| Human immunodeficiency virus 1 | EC50 | = | 3150.0 | nM | 5.5 | Antiviral activity against HIV-1 in H9 lymphocytes. | 10411486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10411486 | 10.1021/jm9900624 | Human immunodeficiency virus 1 | 2 |
| 10411486 | 10.1021/jm9900624 | CEM-SS | 2 |
| 10411486 | 10.1021/jm9900624 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine