Compound Detail
CHEMBL2323967
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CC(C)(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N1CC[C@H]1C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL2323967 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGINHWLPKMMZFM-HNRLDMCXSA-N |
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
638.7
MW (Da)
0.41
ALogP
9
HBA
5
HBD
225.6
PSA (Ų)
0.19
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-3 CHEMBL2334 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| Caspase-10 CHEMBL5037 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| Caspase-7 CHEMBL3468 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Caspase-9 CHEMBL2273 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Caspase-8 CHEMBL3776 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Caspase-4 CHEMBL2226 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
| Caspase-1 CHEMBL4801 | IC50 | 4.88 | 4.88 | 13200.0 | 1 |
| Caspase-2 CHEMBL4884 | IC50 | 4.88 | 4.88 | 13100.0 | 1 |
| Caspase-5 CHEMBL3131 | IC50 | 4.45 | 4.45 | 35200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 280.0 | nM | 6.55 | Inhibition of caspase-3 (unknown origin) | 24900651 |
| Caspase-10 | IC50 | = | 420.0 | nM | 6.38 | Inhibition of caspase-10 (unknown origin) | 24900651 |
| Caspase-7 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of caspase-7 (unknown origin) | 24900651 |
| Caspase-9 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of caspase-9 (unknown origin) | 24900651 |
| Caspase-8 | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of caspase-8 (unknown origin) | 24900651 |
| Caspase-4 | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of caspase-4 (unknown origin) | 24900651 |
| Caspase-1 | IC50 | = | 13200.0 | nM | 4.88 | Inhibition of caspase-1 (unknown origin) | 24900651 |
| Caspase-2 | IC50 | = | 13100.0 | nM | 4.88 | Inhibition of caspase-2 (unknown origin) | 24900651 |
| Caspase-5 | IC50 | = | 35200.0 | nM | 4.45 | Inhibition of caspase-5 (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-1 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-2 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-4 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-8 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-9 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-7 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-10 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-3 | 1 |
Data from ChEMBL 36 via Core Engine