Compound Detail
CHEMBL567570
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Basic Information
| ChEMBL ID | CHEMBL567570 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDUIBMLGMZJDAG-OAHLLOKOSA-N |
5
Targets
8
Activities
2
Assay Types
1
PK Parameters
16
Publications
0
Known Names
Molecular Properties
375.4
MW (Da)
2.72
ALogP
3
HBA
1
HBD
73.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.4
IC50 3 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.4 | 8.355 | 4.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 8.4 | 8.37 | 4.0 | 3 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 16.9 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 4.0 | nM | 8.4 | Inhibition of HIV1 JRFL gp120/CD4 interaction in human HeLa67 cells assessed as ... | 19769332 |
| Unchecked | EC50 | = | 4.0 | nM | 8.4 | Inhibition of HIV-1 gp120/CD4 interaction | 25203778 |
| Human immunodeficiency virus 1 | EC50 | = | 4.0 | nM | 8.4 | Antiviral activity against ENV pseudotyped HIV1 JFRL infected in human HeLa67 ce... | 30940396 |
| Unchecked | EC50 | = | 4.9 | nM | 8.31 | Inhibition of HIV1 LAI gp120/CD4 interaction in human HeLa67 cells assessed as i... | 19769332 |
| Human immunodeficiency virus 1 | EC50 | = | 4.9 | nM | 8.31 | Antiviral activity against HIV1 JR-FL in human HeLa cells expressing CD4, CCR5 a... | 23200254 |
| Cytochrome P450 2C19 | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of recombinant CYP2C19 | 19769332 |
| Cytochrome P450 2D6 | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of recombinant CYP2D6 | 19769332 |
| Cytochrome P450 2C9 | IC50 | = | 5200.0 | nM | 5.28 | Inhibition of recombinant CYP2C9 | 19769332 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19769332 | 10.1021/jm900843g | Unchecked | 2 |
| 19769332 | 10.1021/jm900843g | No relevant target | 2 |
| 19769332 | 10.1021/jm900843g | Cytochrome P450 3A4 | 2 |
| 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 |
| 25203778 | 10.1016/j.ejmech.2014.09.012 | Unchecked | 1 |
| 30940396 | 10.1016/j.bmcl.2019.03.018 | Human immunodeficiency virus 1 | 1 |
| 30940396 | 10.1016/j.bmcl.2019.03.018 | MT2 | 1 |
Data from ChEMBL 36 via Core Engine