Compound Detail
CHEMBL211634
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Basic Information
| ChEMBL ID | CHEMBL211634 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMUUVWUJLQRESL-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
308.3
MW (Da)
3.24
ALogP
3
HBA
1
HBD
53.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.16
EC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 7.16 | 7.16 | 70.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 70.0 | nM | 7.16 | Inhibition of strand transfer activity of HIV integrase | 16723225 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 70.0 | nM | 7.16 | Inhibition of HIV1 integrase strand transfer activity | 19450984 |
| Unchecked | IC50 | = | 70.0 | nM | 7.16 | Inhibition of HIV Integrase | 26509831 |
| NON-PROTEIN TARGET | EC50 | = | 100.0 | nM | 7.0 | Antiviral activity against HIV assessed as inhibition of integrase | 26509831 |
| Human immunodeficiency virus 1 | IC50 | = | 100.0 | nM | 7.0 | Antiviral activity against HIV1 3B in MT4 cells | 16723225 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16723225 | 10.1016/j.bmcl.2006.05.016 | Human immunodeficiency virus 1 | 1 |
| 16723225 | 10.1016/j.bmcl.2006.05.016 | Human immunodeficiency virus type 1 integrase | 1 |
| 19450984 | 10.1016/j.bmc.2009.04.058 | Human immunodeficiency virus type 1 integrase | 1 |
| 26509831 | 10.1021/acs.jmedchem.5b00497 | Unchecked | 1 |
| 26509831 | 10.1021/acs.jmedchem.5b00497 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine