Compound Detail
CHEMBL323016
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CCCOC(=O)CCCC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1
Basic Information
| ChEMBL ID | CHEMBL323016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PARRWQGFDQJPIJ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
642.3
MW (Da)
6.36
ALogP
8
HBA
0
HBD
97.4
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.94
IC50 1 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 (RF/HAT ISOLATE) CHEMBL613498 | EC50 | 5.94 | 5.94 | 1140.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 5.04 | 5.04 | 9150.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.05667 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 (RF/HAT ISOLATE) | EC50 | = | 1140.0 | nM | 5.94 | Inhibitory concentration for cytopathicity of HIV-1RF in CEM-SS cells | 11708913 |
| Human immunodeficiency virus 1 | EC50 | = | 2200.0 | nM | 5.66 | Effective concentration required to inhibit cytopathicity of HIV-1(IIIB) in MT-4... | 15163195 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 9150.0 | nM | 5.04 | 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 |
| 11708913 | 10.1021/jm010212m | Human immunodeficiency virus type 1 (RF/HAT ISOLATE) | 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