Compound Detail
CHEMBL502585
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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](OS(=O)(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.[K+]
Basic Information
| ChEMBL ID | CHEMBL502585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FINRUGMROFUVRD-WPWIBRCCSA-M |
| Parent Compound | CHEMBL397684 |
| Active Moiety | CHEMBL397684 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
536.8
MW (Da)
6.92
ALogP
4
HBA
2
HBD
100.9
PSA (Ų)
0.30
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.46
EC50 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.7 | 4.7 | 20000.0 | 1 |
| H9 CHEMBL614806 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
| Protein kinase C gamma type CHEMBL2938 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 20000.0 | nM | 4.7 | Antiviral activity against HIV1 3B in human H9 cells assessed as inhibition of v... | 8176401 |
| H9 | IC50 | = | 35000.0 | nM | 4.46 | Cytotoxicity against human H9 cells after 3 days | 8176401 |
| Protein kinase C gamma type | IC50 | = | 37000.0 | nM | 4.43 | 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 |
Data from ChEMBL 36 via Core Engine