Compound Detail
CHEMBL2204002
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CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)O)ccc2O)n3Cc2ccc(OC)c(O)c2)n1
Basic Information
| ChEMBL ID | CHEMBL2204002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWMXQQVRRSFOFF-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
564.6
MW (Da)
6.19
ALogP
9
HBA
3
HBD
135.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.06
EC50 1 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Structural capsid protein CHEMBL2366504 | IC50 | 7.06 | 6.66 | 88.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.21 | 5.21 | 6100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Structural capsid protein | IC50 | = | 88.0 | nM | 7.06 | Inhibition of HIV1 capsid protein assembly using 5'-fluorescein-labeled (TG)25 o... | 23122820 |
| Structural capsid protein | IC50 | = | 550.0 | nM | 6.26 | Inhibition of HIV1 capsid protein binding to fluorescein labeled 3-(5-(3-ethyl-5... | 23122820 |
| Human immunodeficiency virus 1 | EC50 | = | 6100.0 | nM | 5.21 | Antiviral activity against HIV1 | 23122820 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23122820 | 10.1016/j.bmcl.2012.10.034 | Structural capsid protein | 2 |
| 23122820 | 10.1016/j.bmcl.2012.10.034 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine