Compound Detail
CHEMBL117553
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Basic Information
| ChEMBL ID | CHEMBL117553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICVMQKWIUIJYIR-BHWOMJMDSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
406.9
MW (Da)
1.81
ALogP
4
HBA
1
HBD
83.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain-1 catalytic subunit CHEMBL3891 | IC50 | 8.3 | 7.26 | 5.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain-1 catalytic subunit | IC50 | = | 5.0 | nM | 8.3 | Inhibitory activity towards human calpain I | 11585453 |
| Calpain-1 catalytic subunit | IC50 | = | 15.0 | nM | 7.82 | Inhibitory activity towards human calpain I | 11585453 |
| Calpain-1 catalytic subunit | IC50 | = | 2200.0 | nM | 5.66 | Inhibitory concentration against MOLT-4 cells (human T-cell leukemia cell line) | 11585453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11585453 | 10.1021/jm010178b | Calpain-1 catalytic subunit | 3 |
Data from ChEMBL 36 via Core Engine