Compound Detail
CHEMBL2324339
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CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL2324339 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPQYORAPVDDBMZ-RRKGXFBGSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
667.8
MW (Da)
0.74
ALogP
9
HBA
6
HBD
240.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-10 CHEMBL5037 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Caspase-4 CHEMBL2226 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| Caspase-6 CHEMBL3308 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Caspase-8 CHEMBL3776 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Caspase-9 CHEMBL2273 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Caspase-1 CHEMBL4801 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Caspase-3 CHEMBL2334 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
| Caspase-5 CHEMBL3131 | IC50 | 4.71 | 4.71 | 19500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-10 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of caspase-10 (unknown origin) | 24900651 |
| Caspase-4 | IC50 | = | 370.0 | nM | 6.43 | Inhibition of caspase-4 (unknown origin) | 24900651 |
| Caspase-8 | IC50 | = | 600.0 | nM | 6.22 | Inhibition of caspase-8 (unknown origin) | 24900651 |
| Caspase-6 | IC50 | = | 600.0 | nM | 6.22 | Inhibition of caspase-6 (unknown origin) | 24900651 |
| Caspase-9 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of caspase-9 (unknown origin) | 24900651 |
| Caspase-1 | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of caspase-1 (unknown origin) | 24900651 |
| Caspase-3 | IC50 | = | 6900.0 | nM | 5.16 | Inhibition of caspase-3 (unknown origin) | 24900651 |
| Caspase-5 | IC50 | = | 19500.0 | nM | 4.71 | Inhibition of caspase-5 (unknown origin) | 24900651 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900651 | 10.1021/ml400021b | Caspase-7 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-2 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-5 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-3 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-1 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-9 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-8 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-6 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-4 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-10 | 1 |
Data from ChEMBL 36 via Core Engine