Compound Detail
CHEMBL133772
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CCOC(=O)NCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1
Basic Information
| ChEMBL ID | CHEMBL133772 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUFHONRNCGYDSD-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
4.46
ALogP
8
HBA
1
HBD
109.4
PSA (Ų)
0.29
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.17
IC50 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Human immunodeficiency virus type 1 (RF/HAT ISOLATE) CHEMBL613498 | EC50 | 6.17 | 6.17 | 670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 16.0 | nM | 7.8 | Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the templat... | 11708913 |
| Human immunodeficiency virus type 1 (RF/HAT ISOLATE) | EC50 | = | 670.0 | nM | 6.17 | Inhibitory concentration for cytopathicity of HIV-1RF in CEM-SS cells | 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 |
| 11708913 | 10.1021/jm010212m | Human immunodeficiency virus type 1 (RF/HAT ISOLATE) | 1 |
Data from ChEMBL 36 via Core Engine