Compound Detail
CHEMBL2323966
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CC(C)(C)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL2323966 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJKDUHWEJJLMQP-KDAQYEFXSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
557.1
MW (Da)
1.58
ALogP
7
HBA
4
HBD
176.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-1 CHEMBL4801 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Caspase-4 CHEMBL2226 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Caspase-5 CHEMBL3131 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
| Caspase-9 CHEMBL2273 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Caspase-10 CHEMBL5037 | IC50 | 5.57 | 5.57 | 2670.0 | 1 |
| Caspase-8 CHEMBL3776 | IC50 | 4.89 | 4.89 | 12900.0 | 1 |
| Caspase-7 CHEMBL3468 | IC50 | 4.61 | 4.61 | 24500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of caspase-1 (unknown origin) | 24900651 |
| Caspase-4 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of caspase-4 (unknown origin) | 24900651 |
| Caspase-5 | IC50 | = | 560.0 | nM | 6.25 | Inhibition of caspase-5 (unknown origin) | 24900651 |
| Caspase-9 | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of caspase-9 (unknown origin) | 24900651 |
| Caspase-10 | IC50 | = | 2670.0 | nM | 5.57 | Inhibition of caspase-10 (unknown origin) | 24900651 |
| Caspase-8 | IC50 | = | 12900.0 | nM | 4.89 | Inhibition of caspase-8 (unknown origin) | 24900651 |
| Caspase-7 | IC50 | = | 24500.0 | nM | 4.61 | Inhibition of caspase-7 (unknown origin) | 24900651 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900651 | 10.1021/ml400021b | Caspase-6 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-3 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-2 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-7 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-8 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-10 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-9 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-5 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-4 | 1 |
| 24900651 | 10.1021/ml400021b | Caspase-1 | 1 |
Data from ChEMBL 36 via Core Engine