Compound Detail
CHEMBL5597523
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CNC(=O)c1cc(C)c(C(OC(C)(C)C)C(=O)O)c2c1CC[C@]21CC[C@@H](C)CC1
Basic Information
| ChEMBL ID | CHEMBL5597523 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GVIAHLOZUOZVDM-CYCITACWSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
401.6
MW (Da)
4.69
ALogP
3
HBA
2
HBD
75.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.25
IC50 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.25 | 5.625 | 560.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 160.0 | nM | 6.8 | Allosteric inhibition of HIV-1 integrase by ELISA based IN-DNA assembly/Strand t... | 38942126 |
| Human immunodeficiency virus 1 | EC50 | = | 560.0 | nM | 6.25 | Antiviral activity against wild type HIV-1 NL4-3 infected in human MT4 cells ass... | 38942126 |
| Human immunodeficiency virus 1 | EC50 | = | 9900.0 | nM | 5.0 | Antiviral activity against HIV-1 T125A infected in human MT4 cells assessed as r... | 38942126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38942126 | 10.1016/j.bmcl.2024.129864 | ADMET | 3 |
| 38942126 | 10.1016/j.bmcl.2024.129864 | Human immunodeficiency virus 1 | 2 |
| 38942126 | 10.1016/j.bmcl.2024.129864 | Human immunodeficiency virus type 1 integrase | 1 |
Data from ChEMBL 36 via Core Engine