Compound Detail
CHEMBL509422
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C=C(C)[C@@H]1CC[C@]2(C(=O)OCC(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL509422 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTZAIRFLKGABFV-ISCFYSBKSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
528.8
MW (Da)
6.72
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.32
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.77
IC50 1 meas. best 4.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.77 | 4.77 | 17000.0 | 1 |
| H9 CHEMBL614806 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 17000.0 | nM | 4.77 | Antiviral activity against HIV1 3B in human H9 cells assessed as inhibition of v... | 8176401 |
| H9 | IC50 | = | 26000.0 | nM | 4.58 | Cytotoxicity against human H9 cells after 3 days | 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 beta type | 1 |
| 8176401 | 10.1021/np50104a008 | Protein kinase C epsilon type | 1 |
Data from ChEMBL 36 via Core Engine