Compound Detail
CHEMBL2324341
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCOC(=O)/C=C/[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1ccccc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL2324341 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPVHLSJXDPMUQA-FXWAWSABSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
668.7
MW (Da)
1.83
ALogP
9
HBA
6
HBD
226.5
PSA (Ų)
0.10
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-3 CHEMBL2334 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Caspase-7 CHEMBL3468 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Caspase-4 CHEMBL2226 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
| Caspase-10 CHEMBL5037 | IC50 | 6.23 | 6.23 | 590.0 | 1 |
| Caspase-9 CHEMBL2273 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Caspase-1 CHEMBL4801 | IC50 | 5.98 | 5.98 | 1050.0 | 1 |
| Caspase-8 CHEMBL3776 | IC50 | 5.58 | 5.58 | 2620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of caspase-3 (unknown origin) | 24900651 |
| Caspase-7 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of caspase-7 (unknown origin) | 24900651 |
| Caspase-4 | IC50 | = | 510.0 | nM | 6.29 | Inhibition of caspase-4 (unknown origin) | 24900651 |
| Caspase-10 | IC50 | = | 590.0 | nM | 6.23 | Inhibition of caspase-10 (unknown origin) | 24900651 |
| Caspase-9 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of caspase-9 (unknown origin) | 24900651 |
| Caspase-1 | IC50 | = | 1050.0 | nM | 5.98 | Inhibition of caspase-1 (unknown origin) | 24900651 |
| Caspase-8 | IC50 | = | 2620.0 | nM | 5.58 | Inhibition of caspase-8 (unknown origin) | 24900651 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900651 | 10.1021/ml400021b | Caspase-6 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-5 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-2 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-8 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-1 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-9 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-10 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-4 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-7 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-3 | 1 |
Data from ChEMBL 36 via Core Engine