Compound Detail
CHEMBL3678069
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CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL3678069 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFANYHPZKZVWGL-ISGROHLWSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
727.8
MW (Da)
1.62
ALogP
9
HBA
7
HBD
250.2
PSA (Ų)
0.10
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.4
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 40.0 | nM | 7.4 | Inhibition Assay: To test the efficacy of caspase-3 inhibitors at the cellular l... | - |
| Caspase-3 | IC50 | = | 40.0 | nM | 7.4 | In Vitro Inhibitory Activity of Caspase: Selectivity of compound 55, compound 63... | - |
| Caspase-1 | IC50 | = | 700.0 | nM | 6.16 | Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound ... | - |
| Caspase-1 | IC50 | = | 700.0 | nM | 6.16 | In Vitro Inhibitory Activity of Caspase: Selectivity of compound 55, compound 63... | - |
| Caspase-7 | IC50 | = | 1100.0 | nM | 5.96 | Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound ... | - |
| Caspase-7 | IC50 | = | 1100.0 | nM | 5.96 | In Vitro Inhibitory Activity of Caspase: Selectivity of compound 55, compound 63... | - |
Data from ChEMBL 36 via Core Engine