Compound Detail
CHEMBL1171266
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C=C(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)CCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1171266 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTROUPGCRHSXAO-RTKWQOCYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
570.8
MW (Da)
7.90
ALogP
4
HBA
2
HBD
100.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.36
IC50 2 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.36 | 7.36 | 44.0 | 1 |
| H9 CHEMBL614806 | EC50 | 7.36 | 7.36 | 44.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.89 | 4.89 | 12800.0 | 1 |
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H9 | EC50 | = | 44.0 | nM | 7.36 | Cytotoxicity against human H9 cells after 4 days by coulter counter | 20187635 |
| Human immunodeficiency virus 1 | EC50 | = | 43.95 | nM | 7.36 | Antiviral activity against Human immunodeficiency virus 1 infected human H9 cell... | - |
| Human immunodeficiency virus 1 | IC50 | = | 12800.0 | nM | 4.89 | Antiviral activity against HIV1 infected in human H9 cells after 4 days by p24 a... | 20187635 |
| Cholesteryl ester transfer protein | IC50 | = | 38000.0 | nM | 4.42 | Inhibition of recombinant human CETP after 3 hrs using fluorescent cholesteryl c... | 28802120 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28802120 | 10.1016/j.ejmech.2017.08.012 | Cholesteryl ester transfer protein | 2 |
| 20187635 | 10.1021/np900821e | Human immunodeficiency virus 1 | 1 |
| 20187635 | 10.1021/np900821e | H9 | 1 |
| 20187635 | 10.1021/np900821e | ADMET | 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