Compound Detail
CHEMBL1221752
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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)COC(=O)c1c(C)cccc1C
Basic Information
| ChEMBL ID | CHEMBL1221752 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | CBTUHYUJRKOQPI-DTXPUJKBSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
672.8
MW (Da)
1.96
ALogP
8
HBA
7
HBD
212.8
PSA (Ų)
0.05
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin B CHEMBL2602 | IC50 | 8.14 | 8.14 | 7.3 | 1 |
| Cathepsin J CHEMBL3308940 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| Dipeptidyl peptidase 1 CHEMBL3308944 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| Cathepsin Z CHEMBL3308941 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| Pro-cathepsin H CHEMBL3308952 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin B | IC50 | = | 7.3 | nM | 8.14 | Binding affinity to cathepsin B in crude rat liver homogenates using [125I]DCG-0... | 16407991 |
| Cathepsin J | IC50 | = | 3600.0 | nM | 5.44 | Binding affinity to cathepsin J in crude rat liver homogenates using [125I]DCG-0... | 16407991 |
| Dipeptidyl peptidase 1 | IC50 | = | 3600.0 | nM | 5.44 | Binding affinity to cathepsin C in crude rat liver homogenates using [125I]DCG-0... | 16407991 |
| Cathepsin Z | IC50 | = | 4700.0 | nM | 5.33 | Binding affinity to cathepsin Z in crude rat liver homogenates using [125I]DCG-0... | 16407991 |
| Pro-cathepsin H | IC50 | = | 12000.0 | nM | 4.92 | Binding affinity to cathepsin H in crude rat liver homogenates using [125I]DCG-0... | 16407991 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20696584 | 10.1016/j.bmc.2010.07.041 | CAAX prenyl protease 2 | 1 |
| 20696584 | 10.1016/j.bmc.2010.07.041 | Unchecked | 1 |
| 16407991 | 10.1038/nchembio707 | Cathepsin B | 1 |
| 16407991 | 10.1038/nchembio707 | Cathepsin Z | 1 |
| 16407991 | 10.1038/nchembio707 | Pro-cathepsin H | 1 |
| 16407991 | 10.1038/nchembio707 | Cathepsin J | 1 |
| 16407991 | 10.1038/nchembio707 | Dipeptidyl peptidase 1 | 1 |
Data from ChEMBL 36 via Core Engine