Compound Detail
CHEMBL240538
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Cc1c(O)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 | CHEMBL240538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OITFQCYATMIQOZ-QMYDHGACSA-N |
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
652.7
MW (Da)
4.72
ALogP
12
HBA
1
HBD
164.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.68
IC50 1 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.68 | 5.68 | 2100.0 | 1 |
| H9 CHEMBL614806 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.0 | min.kg/L | Homo sapiens |
| T1/2 | 0.05833 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 2100.0 | nM | 5.68 | Antiviral activity against HIV1 3B replication in H9 cells | 17719228 |
| H9 | IC50 | = | 31000.0 | nM | 4.51 | Reduction in cell viability of human 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