Compound Detail
CHEMBL392411
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Cc1cc(=O)oc2c3c(ccc12)NC(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 | CHEMBL392411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWRIKYYFTBUEGG-QFSSIGTRSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
635.7
MW (Da)
5.05
ALogP
11
HBA
1
HBD
147.4
PSA (Ų)
0.27
QED
3
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.11 | 6.11 | 770.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.7 | min.kg/L | Homo sapiens |
| T1/2 | 0.16 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 770.0 | nM | 6.11 | Antiviral activity against HIV1 3B replication in H9 cells | 17719228 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17719228 | 10.1016/j.bmc.2006.12.013 | Liver microsomes | 2 |
| 17719228 | 10.1016/j.bmc.2006.12.013 | Human immunodeficiency virus 1 | 1 |
| 17719228 | 10.1016/j.bmc.2006.12.013 | H9 | 1 |
| 17719228 | 10.1016/j.bmc.2006.12.013 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine