Compound Detail
CHEMBL509269
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
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)CCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL509269 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYSNCRDONRILQT-MQCXLNOWSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
570.8
MW (Da)
7.90
ALogP
4
HBA
2
HBD
100.9
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.5
EC50 1 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 5.5 | 5.485 | 3200.0 | 2 |
| H9 CHEMBL614806 | EC50 | 5.19 | 5.19 | 6400.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.51 | 4.51 | 30700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholesteryl ester transfer protein | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of human CETP | 31780304 |
| Cholesteryl ester transfer protein | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of recombinant human CETP after 3 hrs using fluorescent cholesteryl c... | 28802120 |
| H9 | EC50 | = | 6400.0 | nM | 5.19 | Cytotoxicity against mock-infected human H9 cells | 11141100 |
| Human immunodeficiency virus 1 | IC50 | = | 30700.0 | nM | 4.51 | Antiviral activity against HIV1 3B isolate replication in human H9 cells assesse... | 11141100 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28802120 | 10.1016/j.ejmech.2017.08.012 | Cholesteryl ester transfer protein | 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 |
Data from ChEMBL 36 via Core Engine