Compound Detail
CHEMBL509553
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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)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL509553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLNQDRBZXLUPQC-DWKDZXJCSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
560.8
MW (Da)
8.95
ALogP
3
HBA
1
HBD
63.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.96
EC50 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.96 | 4.96 | 11060.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.82 | 4.82 | 15000.0 | 1 |
| H9 CHEMBL614806 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Protein kinase C gamma type CHEMBL2938 | IC50 | 4.13 | 4.13 | 74000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 11060.0 | nM | 4.96 | Inhibition of human 20S proteasome chymotrypsin-like activity using Suc-Leu-Leu-... | 21856154 |
| Human immunodeficiency virus 1 | EC50 | = | 15000.0 | nM | 4.82 | Antiviral activity against HIV1 3B in human H9 cells assessed as inhibition of v... | 8176401 |
| H9 | IC50 | = | 15000.0 | nM | 4.82 | Cytotoxicity against human H9 cells after 3 days | 8176401 |
| Protein kinase C gamma type | IC50 | = | 74000.0 | nM | 4.13 | Inhibition of PKC gamma | 8176401 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8176401 | 10.1021/np50104a008 | Human immunodeficiency virus 1 | 1 |
| 8176401 | 10.1021/np50104a008 | H9 | 1 |
| 8176401 | 10.1021/np50104a008 | ADMET | 1 |
| 8176401 | 10.1021/np50104a008 | Protein kinase C gamma type | 1 |
| 8176401 | 10.1021/np50104a008 | Protein kinase C beta type | 1 |
| 8176401 | 10.1021/np50104a008 | Protein kinase C epsilon type | 1 |
| 21856154 | 10.1016/j.bmcl.2011.07.072 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine