Compound Detail
CHEMBL4475662
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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
Basic Information
| ChEMBL ID | CHEMBL4475662 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFIYTTKRFHHEPS-HGPRPZRGSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
531.7
MW (Da)
3.75
ALogP
6
HBA
3
HBD
126.1
PSA (Ų)
0.30
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Calpain-2 catalytic subunit CHEMBL4143 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.36 | 5.185 | 4400.0 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.21 | 5.21 | 6130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of chymotrypsin like activity of 26S proteasome beta 5 subunit (unkno... | 30581047 |
| Calpain-2 catalytic subunit | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of recombinant porcine calpain 2 protease using BODIPY-FL casein as s... | 30581047 |
| Unchecked | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of recombinant ovine lung calpain-2 protease using BODIPY-FL casein a... | 30581047 |
| Plasmodium falciparum | IC50 | = | 6130.0 | nM | 5.21 | Antiplasmodial activity against Plasmodium falciparum D10 cultured in human O+ e... | 30581047 |
| Unchecked | IC50 | = | 9800.0 | nM | 5.01 | Inhibition of recombinant ovine lung calpain-1 protease using BODIPY-FL casein a... | 30581047 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30581047 | 10.1016/j.bmc.2018.12.022 | Unchecked | 3 |
| 30581047 | 10.1016/j.bmc.2018.12.022 | Proteasome Macropain subunit MB1 | 2 |
| 30581047 | 10.1016/j.bmc.2018.12.022 | Calpain-2 catalytic subunit | 1 |
| 30581047 | 10.1016/j.bmc.2018.12.022 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine