Compound Detail
CHEMBL109122
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CCOc1c(C)cc(C(=CCCCC(=O)OC)c2cc(C)c(OCC)c(C(=O)OC)c2)cc1C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL109122 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSHUDFBCZUALIT-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
5.45
ALogP
8
HBA
0
HBD
97.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.43 | 5.43 | 3700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.15 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 3700.0 | nM | 5.43 | Effective concentration required to inhibit cytopathicity of HIV-1(IIIB) in MT-4... | 15163195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15163195 | 10.1021/jm049916x | Human immunodeficiency virus 1 | 1 |
| 15163195 | 10.1021/jm049916x | Human immunodeficiency virus 2 | 1 |
| 15163195 | 10.1021/jm049916x | MT4 | 1 |
| 15163195 | 10.1021/jm049916x | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine