Compound Detail
CHEMBL446317
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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)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL446317 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPNHFMOCGOTVDP-PBWYTAEDSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
556.8
MW (Da)
7.51
ALogP
4
HBA
2
HBD
100.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.4
IC50 3 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.4 | 5.4 | 4000.0 | 1 |
| H9 CHEMBL614806 | EC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| H9 CHEMBL614806 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| Protein kinase C delta type CHEMBL2996 | IC50 | 4.31 | 4.31 | 49000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 4000.0 | nM | 5.4 | Antiviral activity against HIV1 3B in human H9 cells assessed as inhibition of v... | 8176401 |
| H9 | EC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human H9 cells after 4 days by coulter counter | 20187635 |
| H9 | IC50 | = | 16000.0 | nM | 4.8 | Cytotoxicity against human H9 cells after 3 days | 8176401 |
| Human immunodeficiency virus 1 | IC50 | = | 16000.0 | nM | 4.8 | Antiviral activity against HIV1 infected in human H9 cells after 4 days by p24 a... | 20187635 |
| Protein kinase C delta type | IC50 | = | 49000.0 | nM | 4.31 | Inhibition of PKC delta | 8176401 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19911773 | 10.1021/jm900872z | G-protein coupled bile acid receptor 1 | 2 |
| 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 delta type | 1 |
| 8176401 | 10.1021/np50104a008 | Protein kinase C beta type | 1 |
| 8176401 | 10.1021/np50104a008 | Protein kinase C epsilon type | 1 |
| 19911773 | 10.1021/jm900872z | Bile acid receptor | 1 |
| 20187635 | 10.1021/np900821e | Human immunodeficiency virus 1 | 1 |
| 20187635 | 10.1021/np900821e | H9 | 1 |
| 20187635 | 10.1021/np900821e | ADMET | 1 |
Data from ChEMBL 36 via Core Engine