Compound Detail
CHEMBL391139
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CC1(C)Oc2ccc3c(O)cc(=O)oc3c2[C@@H](OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL391139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCPKCESUZLYGNE-MRAUNTDJSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
638.7
MW (Da)
4.41
ALogP
12
HBA
1
HBD
164.9
PSA (Ų)
0.29
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.82 | 4.82 | 15000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | - | Homo sapiens |
| t1/2 | - | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 15000.0 | nM | 4.82 | 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