Compound Detail
CHEMBL63229
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COC(=O)c1cc(C(=CCCOS(C)(=O)=O)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
Basic Information
| ChEMBL ID | CHEMBL63229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJPRYSXXSSXRMW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
547.4
MW (Da)
4.38
ALogP
9
HBA
0
HBD
114.4
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 4.02 | 4.02 | 96000.0 | 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 | = | 96000.0 | nM | 4.02 | Inhibitory activity against human immunodeficiency virus (HIV) - 1 reverse trans... | 9622549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9622549 | 10.1021/jm9800595 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 9622549 | 10.1021/jm9800595 | CEM-SS | 1 |
| 9622549 | 10.1021/jm9800595 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine