Compound Detail
CHEMBL583867
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Basic Information
| ChEMBL ID | CHEMBL583867 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXYMVJZFEUONDV-CQSZACIVSA-N |
5
Targets
6
Activities
2
Assay Types
1
PK Parameters
14
Publications
0
Known Names
Molecular Properties
376.4
MW (Da)
2.12
ALogP
4
HBA
1
HBD
86.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.67
IC50 3 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.67 | 7.665 | 21.6 | 2 |
| Unchecked CHEMBL612545 | EC50 | 7.67 | 7.67 | 21.6 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 38.5 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 21.6 | nM | 7.67 | Inhibition of HIV1 JRFL gp120/CD4 interaction in human HeLa67 cells assessed as ... | 19769332 |
| Human immunodeficiency virus 1 | EC50 | = | 21.6 | nM | 7.67 | Antiviral activity against HIV1 | 26116177 |
| Human immunodeficiency virus 1 | EC50 | = | 22.0 | nM | 7.66 | Antiviral activity against HIV1 JR-FL in human HeLa cells expressing CD4, CCR5 a... | 23200254 |
| Cytochrome P450 2C19 | IC50 | = | 7200.0 | nM | 5.14 | Inhibition of recombinant CYP2C19 | 19769332 |
| Cytochrome P450 2C9 | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of recombinant CYP2C9 | 19769332 |
| Cytochrome P450 2D6 | IC50 | = | 38000.0 | nM | 4.42 | Inhibition of recombinant CYP2D6 | 19769332 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19769332 | 10.1021/jm900843g | No relevant target | 2 |
| 19769332 | 10.1021/jm900843g | Cytochrome P450 3A4 | 2 |
| 19769332 | 10.1021/jm900843g | Unchecked | 1 |
| 19769332 | 10.1021/jm900843g | Liver microsomes | 1 |
| 19769332 | 10.1021/jm900843g | MT2 | 1 |
| 19769332 | 10.1021/jm900843g | Caco-2 | 1 |
| 19769332 | 10.1021/jm900843g | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19769332 | 10.1021/jm900843g | Cytochrome P450 1A2 | 1 |
| 19769332 | 10.1021/jm900843g | Cytochrome P450 2C19 | 1 |
| 19769332 | 10.1021/jm900843g | Cytochrome P450 2C9 | 1 |
| 19769332 | 10.1021/jm900843g | Cytochrome P450 2D6 | 1 |
| 23200254 | 10.1016/j.bmcl.2012.10.120 | HeLa | 1 |
| 23200254 | 10.1016/j.bmcl.2012.10.120 | Human immunodeficiency virus 1 | 1 |
| 26116177 | 10.1016/j.bmc.2015.06.016 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine