Compound Detail
CHEMBL4595223
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COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC(C)C)NC(=O)C2CCN(C)CC2)[C@H]1Cc1c[nH]c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL4595223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONFPDHLEGKDYNI-YGVSIWEKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
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
IC50 1 meas. best 8.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cruzipain CHEMBL3563 | IC50 | 8.87 | 8.87 | 1.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cruzipain | IC50 | = | 1.35 | nM | 8.87 | Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated... | 35188371 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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