Compound Detail
CHEMBL2204004
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CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2ccccc2O)n3Cc2ccc(=O)[nH]c2)n1
Basic Information
| ChEMBL ID | CHEMBL2204004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXRJJGLHNMSADA-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
5.46
ALogP
7
HBA
2
HBD
101.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.26
EC50 1 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Structural capsid protein CHEMBL2366504 | IC50 | 7.26 | 6.71 | 55.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.58 | 6.58 | 260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Structural capsid protein | IC50 | = | 55.0 | nM | 7.26 | Inhibition of HIV1 capsid protein assembly using 5'-fluorescein-labeled (TG)25 o... | 23122820 |
| Human immunodeficiency virus 1 | EC50 | = | 260.0 | nM | 6.58 | Antiviral activity against HIV1 | 23122820 |
| Structural capsid protein | IC50 | = | 690.0 | nM | 6.16 | 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