Compound Detail
CHEMBL417332
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 | CHEMBL417332 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXNPMWVLIOKPNO-RFZPGFLSSA-N |
4
Targets
5
Activities
2
Assay Types
27
PK Parameters
17
Publications
0
Known Names
Molecular Properties
253.2
MW (Da)
-1.43
ALogP
8
HBA
3
HBD
128.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.52
IC50 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
| ADMET CHEMBL612558 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Human immunodeficiency virus CHEMBL613758 | EC50 | 6.29 | 6.29 | 510.0 | 1 |
| MT4 CHEMBL388 | IC50 | 4.97 | 4.97 | 10700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 37020.76 | ng.hr.mL-1 | Marmota monax |
| AUC | 78422.23 | ng.hr.mL-1 | Marmota monax |
| AUC | 235494.6 | ng.hr.mL-1 | Mus musculus |
| AUC | 207133.96 | ng.hr.mL-1 | Mus musculus |
| AUC | 6834.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 6225.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 7658.0 | ng.hr.mL-1 | Homo sapiens |
| Cmax | 50000.0 | nM | Macaca mulatta |
| Cmax | 20300.0 | nM | Marmota monax |
| Cmax | 24600.0 | nM | Marmota monax |
| Cmax | 6101.41 | nM | Homo sapiens |
| Cmax | 5193.11 | nM | Homo sapiens |
| Cmax | 7534.95 | nM | Homo sapiens |
| Cmax | 5023.3 | nM | Homo sapiens |
| F | 212.0 | % | Marmota monax |
| F | 114.0 | % | Mus musculus |
| T1/2 | 3.7 | hr | Marmota monax |
| T1/2 | 12.1 | hr | Marmota monax |
| T1/2 | 1.0 | hr | Mus musculus |
| T1/2 | 1.5 | hr | Macaca mulatta |
| T1/2 | 17.6 | hr | Homo sapiens |
| T1/2 | 14.7 | hr | Homo sapiens |
| T1/2 | 14.8 | hr | Homo sapiens |
| T1/2 | 2.5 | hr | Homo sapiens |
| Tmax | 1.3 | hr | Homo sapiens |
| Tmax | 1.5 | hr | Homo sapiens |
| Tmax | 1.8 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 30.0 | nM | 7.52 | Concentration required for antiviral activity in PBMC (human peripheral blood mo... | 8410975 |
| ADMET | EC50 | = | 30.0 | nM | 7.52 | Antiviral activity was evaluated in mitogen-stimulated human peripheral blood mo... | 8421287 |
| ADMET | IC50 | = | 30.0 | nM | 7.52 | Compound was tested for inhibitory activity against HIV in human peripheral bloo... | - |
| Human immunodeficiency virus | EC50 | = | 510.0 | nM | 6.29 | Antiviral activity against HIV in human PBM cells by RNA replicon assay | 19433343 |
| MT4 | IC50 | = | 10700.0 | nM | 4.97 | Compound was tested for inhibitory activity against HIV in whole cell assay (MT-... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20038617 | 10.1128/aac.01209-09 | Homo sapiens | 20 |
| 17606676 | 10.1128/aac.00325-07 | Marmota monax | 7 |
| 20038617 | 10.1128/aac.01209-09 | ADMET | 6 |
| 17606676 | 10.1128/aac.00325-07 | Mus musculus | 4 |
| 8421287 | 10.1021/jm00053a004 | ADMET | 2 |
| 19433343 | 10.1016/j.ejmech.2009.04.003 | Human immunodeficiency virus | 2 |
| 19433343 | 10.1016/j.ejmech.2009.04.003 | Hepatitis C virus | 2 |
| - | 10.1016/S0960-894X(00)80014-1 | ADMET | 2 |
| - | 10.1016/S0960-894X(00)80014-1 | MT4 | 2 |
| 8421287 | 10.1021/jm00053a004 | Vero | 1 |
| 8421287 | 10.1021/jm00053a004 | CCRF-CEM | 1 |
| 17485498 | 10.1128/aac.01498-06 | Rhesus monkey | 1 |
| 8410975 | 10.1021/jm00070a006 | Human immunodeficiency virus 1 | 1 |
| 17606676 | 10.1128/aac.00325-07 | Rhesus monkey | 1 |
| 19433343 | 10.1016/j.ejmech.2009.04.003 | PBMC | 1 |
| 19433343 | 10.1016/j.ejmech.2009.04.003 | CCRF-CEM | 1 |
| 19433343 | 10.1016/j.ejmech.2009.04.003 | Vero | 1 |
Data from ChEMBL 36 via Core Engine