Compound Detail
CHEMBL320364
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CC1(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]2C1
Basic Information
| ChEMBL ID | CHEMBL320364 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVEQPGMRTSPJGZ-FVWYBJPTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
570.8
MW (Da)
8.04
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 2 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | IC50 | = | 560.0 | nM | 6.25 | Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-... | 24480359 |
| Cholesteryl ester transfer protein | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of recombinant human CETP after 3 hrs using fluorescent cholesteryl c... | 28802120 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11720855 | 10.1016/s0960-894x(01)00647-3 | H9 | 2 |
| 28802120 | 10.1016/j.ejmech.2017.08.012 | Cholesteryl ester transfer protein | 2 |
| 11720855 | 10.1016/s0960-894x(01)00647-3 | ADMET | 1 |
| 9748372 | 10.1021/np9800710 | H9 | 1 |
| 9748372 | 10.1021/np9800710 | ADMET | 1 |
| 9748372 | 10.1021/np9800710 | Human immunodeficiency virus 1 | 1 |
| 24480359 | 10.1016/j.ejmech.2013.12.049 | Protease | 1 |
Data from ChEMBL 36 via Core Engine