Compound Detail
CHEMBL508934
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C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL508934 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLXXRDCPKAFZFM-NLNDANQGSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
556.8
MW (Da)
7.51
ALogP
4
HBA
2
HBD
100.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.06
EC50 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.06 | 5.06 | 8650.0 | 1 |
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 4.96 | 4.96 | 10900.0 | 1 |
| H9 CHEMBL614806 | EC50 | 4.82 | 4.82 | 15300.0 | 1 |
| Glycogen phosphorylase, muscle form CHEMBL4696 | IC50 | 4.56 | 4.56 | 27542.3 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.35 | 4.35 | 44900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 8650.0 | nM | 5.06 | Cytotoxicity against human NTUB1 cells after 72 hrs by MTT assay | 19758808 |
| Cholesteryl ester transfer protein | IC50 | = | 10900.0 | nM | 4.96 | Inhibition of human CETP | 31780304 |
| H9 | EC50 | = | 15300.0 | nM | 4.82 | Cytotoxicity against mock-infected human H9 cells | 11141100 |
| Glycogen phosphorylase, muscle form | IC50 | = | 27542.29 | nM | 4.56 | Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phos... | 21439694 |
| Glycogen phosphorylase, muscle form | IC50 | = | 27600.0 | nM | 4.56 | Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phos... | 21439694 |
| Human immunodeficiency virus 1 | IC50 | = | 44900.0 | nM | 4.35 | Antiviral activity against HIV1 3B isolate replication in human H9 cells assesse... | 11141100 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19758808 | 10.1016/j.bmc.2009.08.046 | Molecular identity unknown | 6 |
| 19758808 | 10.1016/j.bmc.2009.08.046 | Unchecked | 2 |
| 21439694 | 10.1016/j.ejmech.2011.02.053 | Glycogen phosphorylase, muscle form | 2 |
| 31780304 | 10.1016/j.bmcl.2019.126824 | Cholesteryl ester transfer protein | 2 |
| 11141100 | 10.1021/np990633v | Human immunodeficiency virus 1 | 1 |
| 11141100 | 10.1021/np990633v | H9 | 1 |
| 11141100 | 10.1021/np990633v | ADMET | 1 |
| 19758808 | 10.1016/j.bmc.2009.08.046 | NON-PROTEIN TARGET | 1 |
| 19758808 | 10.1016/j.bmc.2009.08.046 | PC-3 | 1 |
| 19758808 | 10.1016/j.bmc.2009.08.046 | A549 | 1 |
Data from ChEMBL 36 via Core Engine