Compound Detail
CHEMBL4759036
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CC(C)(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
Basic Information
| ChEMBL ID | CHEMBL4759036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXVPWVPTVOOCMV-UNCTUWKVSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
764.0
MW (Da)
-1.16
ALogP
8
HBA
15
HBD
352.0
PSA (Ų)
0.04
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.26
EC50 2 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Furin CHEMBL2611 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.28 | 7.28 | 52.0 | 1 |
| dengue virus type 2 CHEMBL613966 | EC50 | 6.12 | 6.12 | 760.0 | 1 |
| West Nile virus CHEMBL613730 | EC50 | 6.04 | 6.04 | 910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Furin | Ki | = | 5.5 | nM | 8.26 | Inhibition of recombinant soluble human furin using Phac-Arg-Val-Arg-Arg-AMC as ... | 33738063 |
| Unchecked | Ki | = | 52.0 | nM | 7.28 | Inhibition of porcine trypsin using Mes-DArg-Gly-Arg-AMC as substrate and measur... | 34340303 |
| dengue virus type 2 | EC50 | = | 760.0 | nM | 6.12 | Antiviral activity against DENV-2 infected in african green monkey Vero 76 cells... | 33732412 |
| West Nile virus | EC50 | = | 910.0 | nM | 6.04 | Antiviral activity against West Nile virus infected in african green monkey Vero... | 33732412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 33738063 | 10.1021/acsmedchemlett.0c00386 | Furin | 1 |
| 34340303 | 10.1021/acs.jmedchem.1c00518 | Furin | 1 |
| 34340303 | 10.1021/acs.jmedchem.1c00518 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine