Compound Detail
CHEMBL4790628
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)(C)[C@H](NC(=O)[C@H](CCONC(=N)N)NC(=O)Cc1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CCONC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
Basic Information
| ChEMBL ID | CHEMBL4790628 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMOPQXUTSHXPGZ-KYPHJKQUSA-N |
3
Targets
5
Activities
3
Assay Types
5
PK Parameters
12
Publications
0
Known Names
Molecular Properties
767.9
MW (Da)
-2.08
ALogP
10
HBA
15
HBD
370.4
PSA (Ų)
0.03
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.84
Ki 2 meas. best 11.0
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Furin CHEMBL2611 | Ki | 11.0 | 11.0 | 0.0 | 2 |
| West Nile virus CHEMBL613730 | EC50 | 5.84 | 5.84 | 1460.0 | 1 |
| dengue virus type 2 CHEMBL613966 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 442.0 | ml/kg.hr | Rattus norvegicus |
| CL | 273.0 | ml/kg.hr | Rattus norvegicus |
| Cmax | 4109.91 | nM | Rattus norvegicus |
| T1/2 | 0.9 | hr | Rattus norvegicus |
| T1/2 | 1.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Furin | Ki | = | 0.0101 | nM | 11.0 | Inhibition of recombinant soluble human furin using Phac-Arg-Val-Arg-Arg-AMC flu... | 33732412 |
| Furin | Ki | = | 0.0101 | nM | 11.0 | Binding affinity to furin (unknown origin) assessed as inhibition constant | 37981443 |
| West Nile virus | EC50 | = | 1460.0 | nM | 5.84 | Antiviral activity against West Nile virus infected in african green monkey Vero... | 33732412 |
| dengue virus type 2 | EC50 | = | 1500.0 | nM | 5.82 | Antiviral activity against DENV-2 infected in african green monkey Vero 76 cells... | 33732412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33732412 | 10.1021/acsmedchemlett.0c00651 | ADMET | 8 |
| 33732412 | 10.1021/acsmedchemlett.0c00651 | Unchecked | 2 |
| 33732412 | 10.1021/acsmedchemlett.0c00651 | Furin | 1 |
| 33732412 | 10.1021/acsmedchemlett.0c00651 | Human orthopneumovirus | 1 |
| 33732412 | 10.1021/acsmedchemlett.0c00651 | dengue virus type 2 | 1 |
| 33732412 | 10.1021/acsmedchemlett.0c00651 | West Nile virus | 1 |
| 33732412 | 10.1021/acsmedchemlett.0c00651 | Vero 76 | 1 |
| 33732412 | 10.1021/acsmedchemlett.0c00651 | Prothrombin | 1 |
| 33732412 | 10.1021/acsmedchemlett.0c00651 | Coagulation factor X | 1 |
| 33732412 | 10.1021/acsmedchemlett.0c00651 | Plasminogen | 1 |
| 32539378 | 10.1021/acs.jmedchem.0c00502 | Procathepsin L | 1 |
| 37981443 | 10.1016/j.ejmech.2023.115923 | Furin | 1 |
Data from ChEMBL 36 via Core Engine