Compound Detail
CHEMBL3128331
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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
Basic Information
| ChEMBL ID | CHEMBL3128331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GATHUTHDHGFJEK-XDLGLMEPSA-N |
6
Targets
6
Activities
2
Assay Types
5
PK Parameters
10
Publications
0
Known Names
Molecular Properties
683.8
MW (Da)
3.19
ALogP
9
HBA
3
HBD
173.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.22
IC50 3 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Non-structural protein 4b CHEMBL6066153 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.22 | 7.22 | 60.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 7.22 | 7.22 | 60.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 7.22 | 7.22 | 60.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1825.83 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 512.87 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 19.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 20.0 | % | Rattus norvegicus |
| T1/2 | 2.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 7.0 | nM | 8.15 | Inhibition of Hepatitis C virus genotype 1a H77 recombinant NS3/4A protease expr... | 24555570 |
| Non-structural protein 4b | IC50 | = | 7.0 | nM | 8.15 | Inhibition of Hepatitis C virus genotype 1a NS4B | 38179950 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 7.0 | nM | 8.15 | Inhibition of HIV-1 integrase | 38781921 |
| Hepatitis C virus | EC50 | = | 60.0 | nM | 7.22 | Antiviral activity against Hepatitis C virus genotype 1b Con1 after 4 days by ce... | 24555570 |
| SARS-CoV-2 | EC50 | = | 60.0 | nM | 7.22 | Antiviral activity against SARS-CoV-2 infected in human Huh-7 cells assessed as ... | 38179950 |
| Human immunodeficiency virus 1 | EC50 | = | 60.0 | nM | 7.22 | Antiviral activity against HIV-1 HTLV-IIIB infected in human MT4 cells assessed ... | 38781921 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24555570 | 10.1021/jm401840s | Rattus norvegicus | 4 |
| 24555570 | 10.1021/jm401840s | Huh-7 | 1 |
| 24555570 | 10.1021/jm401840s | Liver | 1 |
| 24555570 | 10.1021/jm401840s | Plasma | 1 |
| 24555570 | 10.1021/jm401840s | Hepatitis C virus | 1 |
| 24555570 | 10.1021/jm401840s | Unchecked | 1 |
| 38179950 | 10.1021/acs.jmedchem.3c01971 | Non-structural protein 4b | 1 |
| 38179950 | 10.1021/acs.jmedchem.3c01971 | SARS-CoV-2 | 1 |
| 38781921 | 10.1016/j.ejmech.2024.116364 | Human immunodeficiency virus type 1 integrase | 1 |
| 38781921 | 10.1016/j.ejmech.2024.116364 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine