Compound Detail
CHEMBL205343
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OCC1C=CC(n2cnc3c(NC4CC4)nc(/N=C(\c4ccccc4)c4ccc(Br)cc4)nc32)C1
Basic Information
| ChEMBL ID | CHEMBL205343 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDDDCOOMQZSZBD-UQRQXUALSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
529.4
MW (Da)
5.44
ALogP
7
HBA
2
HBD
88.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 3700.0 | nM | 5.43 | Antiviral activity against HIV1 replication in CEM cell line | 16458506 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16458506 | 10.1016/j.bmcl.2006.01.050 | Human immunodeficiency virus 1 | 1 |
| 16458506 | 10.1016/j.bmcl.2006.01.050 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine