Compound Detail
CHEMBL323276
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COC(=O)c1cc(C(=CCCCC(=O)OC(C)C)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC
Basic Information
| ChEMBL ID | CHEMBL323276 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YASYNGACQJELBG-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
5.45
ALogP
8
HBA
0
HBD
97.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.46
IC50 1 meas. best 4.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 4.22 | 4.22 | 60400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.02833 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 3500.0 | nM | 5.46 | Effective concentration required to inhibit cytopathicity of HIV-1(IIIB) in MT-4... | 15163195 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 60400.0 | nM | 4.22 | Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the templat... | 11708913 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11708913 | 10.1021/jm010212m | CEM-SS | 2 |
| 11708913 | 10.1021/jm010212m | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 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