Compound Detail
CHEMBL366254
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Basic Information
| ChEMBL ID | CHEMBL366254 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJCVSFWGKYHMKH-YVMONPNESA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
306.1
MW (Da)
2.65
ALogP
2
HBA
2
HBD
37.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.4
Ki 2 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain-1 catalytic subunit CHEMBL3891 | Ki | 6.68 | 6.68 | 210.0 | 1 |
| Calpain-2 catalytic subunit CHEMBL2382 | Ki | 6.43 | 6.43 | 370.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Calpain-1 catalytic subunit CHEMBL4062 | IC50 | 5.66 | 5.1 | 2200.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain-1 catalytic subunit | Ki | = | 210.0 | nM | 6.68 | Inhibition of human erythrocytes mu-calpain using SLLVY-AMC as substrate after 6... | - |
| Calpain-2 catalytic subunit | Ki | = | 370.0 | nM | 6.43 | Inhibition of calpain-2 (unknown origin) | - |
| Unchecked | IC50 | = | 400.0 | nM | 6.4 | Concentration required for inhibition of calpain | 15896956 |
| Calpain-1 catalytic subunit | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYG... | - |
| Calpain-1 catalytic subunit | IC50 | = | 5200.0 | nM | 5.28 | Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as ... | - |
| Calpain-1 catalytic subunit | IC50 | = | 17800.0 | nM | 4.75 | Inhibition of porcine Calpain-1 active site domain using (H2NeK(-FAM)-EVYGMMK(DA... | 30195237 |
| Calpain-1 catalytic subunit | IC50 | = | 19300.0 | nM | 4.71 | Inhibition of full length porcine Calpain-1 complex using (H2NeK(-FAM)-EVYGMMK(D... | 30195237 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD00280A | Calpain-1 catalytic subunit | 3 |
| 30195237 | 10.1016/j.ejmech.2018.08.049 | Calpain-1 catalytic subunit | 3 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL5724709 | HEK-293T | 2 |
| - | 10.6019/CHEMBL5724709 | U2OS | 2 |
| - | 10.6019/CHEMBL5724709 | Fibroblast | 2 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
| 15896956 | 10.1016/j.bmcl.2005.04.031 | Unchecked | 1 |
| - | 10.6019/CHEMBL5724796 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5724796 | Peregrin | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| - | 10.1039/C2MD00280A | Calpain-2 catalytic subunit | 1 |
Data from ChEMBL 36 via Core Engine