Compound Detail
CHEMBL389930
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Basic Information
| ChEMBL ID | CHEMBL389930 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKECCCIWJQNGSY-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
292.3
MW (Da)
3.22
ALogP
3
HBA
1
HBD
71.4
PSA (Ų)
0.35
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.42
EC50 1 meas. best 4.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 6.42 | 5.735 | 380.0 | 2 |
| CCRF-CEM CHEMBL382 | IC50 | 4.14 | 4.14 | 73100.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.08 | 4.08 | 83700.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 4.08 | 4.08 | 83500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 380.0 | nM | 6.42 | Inhibition of HIV1 integrase strand transfer activity | 17158051 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of HIV1 integrase 3'-end processing activity | 17158051 |
| CCRF-CEM | IC50 | = | 73100.0 | nM | 4.14 | Cytotoxicity against human CEM cells after 6 days | 17158051 |
| Human immunodeficiency virus 1 | EC50 | = | 83700.0 | nM | 4.08 | Antiviral activity against HIV1 LAI replication in human PBMC after 5 days | 17158051 |
| PBMC | IC50 | = | 83500.0 | nM | 4.08 | Cytotoxicity against human PBMC after 6 days | 17158051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17158051 | 10.1016/j.bmc.2006.11.026 | Human immunodeficiency virus type 1 integrase | 2 |
| 17158051 | 10.1016/j.bmc.2006.11.026 | Human immunodeficiency virus 1 | 2 |
| 17158051 | 10.1016/j.bmc.2006.11.026 | PBMC | 1 |
| 17158051 | 10.1016/j.bmc.2006.11.026 | CCRF-CEM | 1 |
| 17158051 | 10.1016/j.bmc.2006.11.026 | Vero | 1 |
Data from ChEMBL 36 via Core Engine