Compound Detail
CHEMBL4557939
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)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
Basic Information
| ChEMBL ID | CHEMBL4557939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKEJUNBGGJXXPG-GOTSBHOMSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
4.10
ALogP
5
HBA
3
HBD
80.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cruzipain CHEMBL3563 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.95 | 5.95 | 1111.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cruzipain | IC50 | = | 0.8 | nM | 9.1 | Reversible inhibition of Trypanosoma cruzi cruzipain | 31361135 |
| Procathepsin L | IC50 | = | 47.0 | nM | 7.33 | Reversible inhibition of human cathepsin L | 31361135 |
| Cathepsin B | IC50 | = | 1111.0 | nM | 5.95 | Reversible inhibition of human cathepsin B | 31361135 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31361135 | 10.1021/acs.jmedchem.9b00683 | Unchecked | 2 |
| 31361135 | 10.1021/acs.jmedchem.9b00683 | Cruzipain | 1 |
| 31361135 | 10.1021/acs.jmedchem.9b00683 | Procathepsin L | 1 |
| 31361135 | 10.1021/acs.jmedchem.9b00683 | Cathepsin B | 1 |
Data from ChEMBL 36 via Core Engine