Compound Detail
CHEMBL4126686
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 | CHEMBL4126686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FUAAWFQZWQTORD-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
361.4
MW (Da)
1.59
ALogP
6
HBA
2
HBD
93.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.68
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | EC50 | 7.68 | 6.965 | 21.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 2.0 | nM | 8.7 | Inhibition of HIV1 integrase strand transfer activity | 29779976 |
| Human immunodeficiency virus type 1 integrase | EC50 | = | 21.0 | nM | 7.68 | Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in ... | 29779976 |
| Human immunodeficiency virus type 1 integrase | EC50 | = | 557.0 | nM | 6.25 | Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in ... | 29779976 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29779976 | 10.1016/j.bmcl.2018.05.027 | Human immunodeficiency virus type 1 integrase | 3 |
| 29779976 | 10.1016/j.bmcl.2018.05.027 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine