Compound Detail
CHEMBL340869
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CCOC(=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 | CHEMBL340869 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPJAAFZPKLIBBL-UHFFFAOYSA-N |
4
Targets
27
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
628.3
MW (Da)
5.97
ALogP
8
HBA
0
HBD
97.4
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 26 meas. best 7.82
EC50 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 (RF/HAT ISOLATE) CHEMBL613498 | EC50 | 8.15 | 8.15 | 7.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 7.82 | 6.355 | 15.0 | 12 |
| ADMET CHEMBL612558 | IC50 | 7.52 | 6.1362 | 30.0 | 13 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 6.45 | 6.45 | 359.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11708913 | 10.1021/jm010212m | ADMET | 14 |
| 11708913 | 10.1021/jm010212m | CCRF-CEM | 12 |
| 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 |
| 11708913 | 10.1021/jm010212m | CEM-SS | 1 |
Data from ChEMBL 36 via Core Engine