Compound Detail
CHEMBL4170992
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CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)O)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL4170992 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFVXANJIRQGPPI-GSALMZDJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
945.2
MW (Da)
0.15
ALogP
12
HBA
7
HBD
287.2
PSA (Ų)
0.06
QED
3
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin E CHEMBL3092 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Cathepsin D CHEMBL2581 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin E | IC50 | = | 5.0 | nM | 8.3 | Inhibition of recombinant human C-terminal His10-tagged cathepsin E (Gln18 to Pr... | 29087712 |
| Cathepsin D | IC50 | = | 900.0 | nM | 6.05 | Inhibition of human liver cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-PhePhe-Arg-L... | 29087712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29087712 | 10.1021/acs.jnatprod.7b00551 | Cathepsin D | 1 |
| 29087712 | 10.1021/acs.jnatprod.7b00551 | Cathepsin E | 1 |
| 29087712 | 10.1021/acs.jnatprod.7b00551 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine