Compound Detail
CHEMBL212982
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Basic Information
| ChEMBL ID | CHEMBL212982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTTLHFCYBBBDEX-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
432.4
MW (Da)
1.82
ALogP
7
HBA
1
HBD
112.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.27
IC50 1 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.27 | 6.27 | 540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 33.0 | nM | 7.48 | Inhibition of strand transfer activity in HIV1 integrase | 16723226 |
| Human immunodeficiency virus 1 | EC50 | = | 540.0 | nM | 6.27 | Antiviral activity against HIV1 3B in MT4 cells | 16723226 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16723226 | 10.1016/j.bmcl.2006.05.018 | MT4 | 1 |
| 16723226 | 10.1016/j.bmcl.2006.05.018 | Human immunodeficiency virus 1 | 1 |
| 16723226 | 10.1016/j.bmcl.2006.05.018 | Human immunodeficiency virus type 1 integrase | 1 |
Data from ChEMBL 36 via Core Engine