Compound Detail
CHEMBL4598338
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COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL4598338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKCRMEZBXWRMEQ-JSGUNGOHSA-N |
5
Targets
5
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
781.0
MW (Da)
5.20
ALogP
7
HBA
4
HBD
152.9
PSA (Ų)
0.13
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.51
EC50 1 meas. best 7.4
IC50 1 meas. best 8.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cruzipain CHEMBL3563 | IC50 | 8.94 | 8.94 | 1.1 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 8.51 | 8.51 | 3.1 | 1 |
| Procathepsin L CHEMBL5291 | Ki | 7.78 | 7.78 | 16.5 | 1 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 7.4 | 7.4 | 40.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 6.46 | 6.46 | 347.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cruzipain | IC50 | = | 1.14 | nM | 8.94 | Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated... | 35188371 |
| Procathepsin L | Ki | = | 3.1 | nM | 8.51 | Inhibition of human recombinant Cathepsin L assessed as Apparent inhibition cons... | 34730959 |
| Procathepsin L | Ki | = | 16.5 | nM | 7.78 | Inhibition of mouse Cathepsin L assessed as Apparent inhibition constant using Z... | 34730959 |
| Trypanosoma cruzi | EC50 | = | 40.0 | nM | 7.4 | Antitrypanosomal activity against amastigotes form of Trypanosoma cruzi CA-I/72 ... | 35188371 |
| Cathepsin B | Ki | = | 347.0 | nM | 6.46 | Inhibition of human recombinant Cathepsin B assessed as Apparent inhibition cons... | 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 | SARS-CoV-2 | 2 |
| 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 | 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