Compound Detail
CHEMBL2204006
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CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)O)ccc2O)n3Cc2ccc(=O)[nH]c2)n1
Basic Information
| ChEMBL ID | CHEMBL2204006 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URCIOERTSWRWBE-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
535.6
MW (Da)
5.16
ALogP
8
HBA
3
HBD
139.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Structural capsid protein CHEMBL2366504 | IC50 | 7.25 | 6.72 | 56.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Structural capsid protein | IC50 | = | 56.0 | nM | 7.25 | Inhibition of HIV1 capsid protein assembly using 5'-fluorescein-labeled (TG)25 o... | 23122820 |
| Structural capsid protein | IC50 | = | 650.0 | nM | 6.19 | Inhibition of HIV1 capsid protein binding to fluorescein labeled 3-(5-(3-ethyl-5... | 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