Compound Detail
CHEMBL4594870
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COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCN(C)CC2)[C@H]1Cc1c[nH]c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL4594870 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJLUYWUYIFDQKX-YGVSIWEKSA-N |
5
Targets
5
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
731.0
MW (Da)
4.37
ALogP
7
HBA
4
HBD
152.9
PSA (Ų)
0.20
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.75
EC50 1 meas. best 5.22
IC50 1 meas. best 10.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cruzipain CHEMBL3563 | IC50 | 10.07 | 10.07 | 0.1 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Procathepsin L CHEMBL5291 | Ki | 7.53 | 7.53 | 29.3 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 6.07 | 6.07 | 861.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.22 | 5.22 | 6070.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cruzipain | IC50 | = | 0.086 | nM | 10.07 | Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated... | 35188371 |
| Procathepsin L | Ki | = | 18.0 | nM | 7.75 | Inhibition of human recombinant Cathepsin L assessed as Apparent inhibition cons... | 34730959 |
| Procathepsin L | Ki | = | 29.3 | nM | 7.53 | Inhibition of mouse Cathepsin L assessed as Apparent inhibition constant using Z... | 34730959 |
| Cathepsin B | Ki | = | 861.0 | nM | 6.07 | Inhibition of human recombinant Cathepsin B assessed as Apparent inhibition cons... | 34730959 |
| SARS-CoV-2 | EC50 | = | 6070.0 | nM | 5.22 | Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... | 34730959 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34730959 | 10.1021/acs.jmedchem.1c01494 | Procathepsin L | 7 |
| 34730959 | 10.1021/acs.jmedchem.1c01494 | Cathepsin B | 4 |
| 34730959 | 10.1021/acs.jmedchem.1c01494 | Cathepsin L2 | 1 |
| 34730959 | 10.1021/acs.jmedchem.1c01494 | Cathepsin S | 1 |
| 34730959 | 10.1021/acs.jmedchem.1c01494 | Cathepsin K | 1 |
| 34730959 | 10.1021/acs.jmedchem.1c01494 | SARS-CoV-2 | 1 |
| 34730959 | 10.1021/acs.jmedchem.1c01494 | Vero C1008 | 1 |
| 35188371 | 10.1021/acs.jmedchem.1c02063 | Cruzipain | 1 |
| 35188371 | 10.1021/acs.jmedchem.1c02063 | Trypanosoma cruzi | 1 |
| 35188371 | 10.1021/acs.jmedchem.1c02063 | C2C12 | 1 |
Data from ChEMBL 36 via Core Engine