Compound Detail
CHEMBL2180972
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 | CHEMBL2180972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IZRLYEGHBQTAFO-UHFFFAOYSA-N |
1
Targets
5
Activities
1
Assay Types
16
PK Parameters
5
Publications
0
Known Names
Molecular Properties
499.1
MW (Da)
4.79
ALogP
5
HBA
3
HBD
116.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 10.0 | 9.558 | 0.1 | 5 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6458.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 14277.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 2509.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 9605.0 | ng.hr.mL-1 | Mus musculus |
| CL | 4.7 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 2.8 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 28.6 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 8.2 | mL.min-1.kg-1 | Mus musculus |
| F | 34.0 | % | Macaca fascicularis |
| F | 47.0 | % | Canis lupus familiaris |
| F | 84.0 | % | Rattus norvegicus |
| F | 94.0 | % | Mus musculus |
| T1/2 | 6.1 | hr | Macaca fascicularis |
| T1/2 | 4.3 | hr | Canis lupus familiaris |
| T1/2 | 2.2 | hr | Rattus norvegicus |
| T1/2 | 3.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 0.1 | nM | 10.0 | Antiviral activity against NNRTI-resistant HIV1 harboring reverse transcriptase ... | 23137340 |
| Human immunodeficiency virus 1 | EC50 | = | 0.1 | nM | 10.0 | Antiviral activity against NNRTI-resistant HIV1 harboring reverse transcriptase ... | 23137340 |
| Human immunodeficiency virus 1 | EC50 | = | 0.1 | nM | 10.0 | Antiviral activity against HIV1 expressing wild type reverse transcriptase infec... | 23137340 |
| Human immunodeficiency virus 1 | EC50 | = | 0.5 | nM | 9.3 | Antiviral activity against NNRTI-resistant HIV1 harboring reverse transcriptase ... | 23137340 |
| Human immunodeficiency virus 1 | EC50 | = | 3.2 | nM | 8.49 | Antiviral activity against NNRTI-resistant HIV1 harboring reverse transcriptase ... | 23137340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23137340 | 10.1021/jm301294g | Human immunodeficiency virus 1 | 14 |
| 23137340 | 10.1021/jm301294g | Cynomolgus monkey | 5 |
| 23137340 | 10.1021/jm301294g | Canis familiaris | 5 |
| 23137340 | 10.1021/jm301294g | Rattus norvegicus | 5 |
| 23137340 | 10.1021/jm301294g | Mus musculus | 5 |
Data from ChEMBL 36 via Core Engine