Compound Detail
CHEMBL269279
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CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)COCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL269279 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUBJBMKYIYQPPZ-PBWYTAEDSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
574.8
MW (Da)
6.82
ALogP
5
HBA
2
HBD
110.1
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.25
IC50 1 meas. best 4.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.25 | 8.25 | 5.6 | 1 |
| H9 CHEMBL614806 | EC50 | 5.25 | 5.25 | 5600.0 | 1 |
| H9 CHEMBL614806 | IC50 | 4.88 | 4.88 | 13100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 5.598 | nM | 8.25 | Antiviral activity against Human immunodeficiency virus 1 infected human H9 cell... | - |
| H9 | EC50 | = | 5600.0 | nM | 5.25 | Toxic concentration on HIV-1 mock infected H9 lymphocyte cells | 8676334 |
| H9 | IC50 | = | 13100.0 | nM | 4.88 | Inhibitory activity against HIV-1 replication in mock infected H9 cells | 8676334 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8676334 | 10.1021/jm950922q | H9 | 2 |
| 8676334 | 10.1021/jm950922q | Human immunodeficiency virus type 1 protease | 1 |
| 8676334 | 10.1021/jm950922q | Human immunodeficiency virus 1 | 1 |
| - | 10.1007/s00044-010-9467-2 | ADMET | 1 |
| - | 10.1007/s00044-010-9467-2 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine