Compound Detail
CHEMBL2204009
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CCc1cc(-c2ccc(C(F)(F)F)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)N4CCCC4)ccc2O)n3Cc2ccc(=O)[nH]c2)n1
Basic Information
| ChEMBL ID | CHEMBL2204009 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKUOVUISCBXTKO-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
642.6
MW (Da)
6.41
ALogP
8
HBA
2
HBD
122.2
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.21
IC50 2 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Structural capsid protein CHEMBL2366504 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.21 | 7.21 | 62.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.75 | hr | Rattus norvegicus |
| T1/2 | 0.5 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 62.0 | nM | 7.21 | Antiviral activity against HIV1 | 23122820 |
| Human immunodeficiency virus 1 | EC50 | = | 62.0 | nM | 7.21 | Antiviral activity against HIV 1 NL4-3 infected in human C8166 cells expressing ... | 33751981 |
| Structural capsid protein | IC50 | = | 61.0 | nM | 7.21 | Inhibition of HIV1 capsid protein binding to fluorescein labeled 3-(5-(3-ethyl-5... | 23122820 |
| Unchecked | IC50 | = | 61.0 | nM | 7.21 | Modulation of capsid disassembly in HIV 1 NL4-3 infected in human C8166 cells ex... | 33751981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23122820 | 10.1016/j.bmcl.2012.10.034 | Liver microsomes | 2 |
| 23122820 | 10.1016/j.bmcl.2012.10.034 | Caco-2 | 1 |
| 23122820 | 10.1016/j.bmcl.2012.10.034 | Structural capsid protein | 1 |
| 23122820 | 10.1016/j.bmcl.2012.10.034 | Human immunodeficiency virus 1 | 1 |
| 33751981 | 10.1016/j.ejmech.2021.113380 | Human immunodeficiency virus 1 | 1 |
| 33751981 | 10.1016/j.ejmech.2021.113380 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine