Compound Detail
CHEMBL585498
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL585498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWGZFELFBFJIHY-CQSZACIVSA-N |
4
Targets
5
Activities
2
Assay Types
1
PK Parameters
13
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
IC50 3 meas. best 5.03
EC50 2 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.24 | 6.24 | 580.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.24 | 6.24 | 575.9 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.03 | 4.89 | 9300.0 | 2 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 100.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 575.9 | nM | 6.24 | Inhibition of HIV1 JRFL gp120/CD4 interaction in human HeLa67 cells assessed as ... | 19769332 |
| Human immunodeficiency virus 1 | EC50 | = | 580.0 | nM | 6.24 | Antiviral activity against HIV1 JR-FL in human HeLa cells expressing CD4, CCR5 a... | 23200254 |
| Cytochrome P450 3A4 | IC50 | = | 9300.0 | nM | 5.03 | Inhibition of recombinant CYP3A4 using 7-benzyloxyresorufin as substrate | 19769332 |
| Cytochrome P450 2C19 | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of recombinant CYP2C19 | 19769332 |
| Cytochrome P450 3A4 | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of recombinant CYP3A4 using benzyloxy-4-(trifluoromethyl)coumarin as ... | 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 |
Data from ChEMBL 36 via Core Engine