Compound Detail
CHEMBL124267
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Basic Information
| ChEMBL ID | CHEMBL124267 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMZGIVVRBMFZSG-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
152.2
MW (Da)
0.00
ALogP
3
HBA
3
HBD
75.3
PSA (Ų)
0.30
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.72
IC50 2 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin B CHEMBL3232689 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
| Myeloperoxidase CHEMBL2439 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Cathepsin H CHEMBL3309115 | Ki | 5.09 | 5.09 | 8200.0 | 1 |
| Lysine-specific demethylase 5A CHEMBL2424504 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin B | Ki | = | 1900.0 | nM | 5.72 | Competitive inhibition of cathepsin B in goat liver using alpha-N-benzoyl-D,L-ar... | 24642566 |
| Myeloperoxidase | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of MPO in human neutrophils using H2O2 as substrate measured after 5 ... | 30466896 |
| Cathepsin H | Ki | = | 8200.0 | nM | 5.09 | Non-competitive inhibition of cathepsin H in goat liver using Leu-betaNA as subs... | 24642566 |
| Lysine-specific demethylase 5A | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of KDM5A (unknown origin) using substrate peptide/ascorbate/2-OG/ Fe(... | 27020306 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24246731 | 10.1016/j.ejmech.2013.10.029 | Mycobacterium tuberculosis | 2 |
| 24642566 | 10.1016/j.ejmech.2014.03.007 | Unchecked | 2 |
| 24642566 | 10.1016/j.ejmech.2014.03.007 | Cathepsin B | 2 |
| 24642566 | 10.1016/j.ejmech.2014.03.007 | Cathepsin H | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 15239654 | 10.1021/jm049913k | Mycobacterium tuberculosis | 1 |
| 20452224 | 10.1016/j.bmc.2010.04.021 | Tyrosinase | 1 |
| 17417631 | 10.1038/nchembio873 | Unchecked | 1 |
| 24246731 | 10.1016/j.ejmech.2013.10.029 | No relevant target | 1 |
| 27020306 | 10.1016/j.bmcl.2016.03.048 | Lysine-specific demethylase 5A | 1 |
| 30108726 | 10.1039/C7MD00268H | Myeloperoxidase | 1 |
| 30466896 | 10.1016/j.bmcl.2018.11.031 | Myeloperoxidase | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine