Compound Detail
CHEMBL200677
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COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc32)cc1
Basic Information
| ChEMBL ID | CHEMBL200677 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGKPGQYSJPTIFN-FQEVSTJZSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
3.66
ALogP
6
HBA
0
HBD
93.2
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.01
Ki 1 meas. best 8.32
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | Ki | = | 4.8 | nM | 8.32 | Binding affinity to human caspase 3 | 17154501 |
| Caspase-3 | IC50 | = | 9.7 | nM | 8.01 | Inhibition of caspase 3 | 17154501 |
| Caspase-3 | IC50 | = | 14.5 | nM | 7.84 | Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate | 16302804 |
| Caspase-3 | IC50 | = | 14.45 | nM | 7.84 | Inhibition of caspase3 | 22503362 |
| Caspase-7 | IC50 | = | 21.8 | nM | 7.66 | Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate | 16302804 |
| Caspase-7 | IC50 | = | 31.2 | nM | 7.51 | Inhibition of caspase 7 | 17154501 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17154501 | 10.1021/jm051217c | Caspase-3 | 2 |
| 16302804 | 10.1021/jm0506625 | Caspase-1 | 1 |
| 16302804 | 10.1021/jm0506625 | Caspase-3 | 1 |
| 16302804 | 10.1021/jm0506625 | Caspase-6 | 1 |
| 16302804 | 10.1021/jm0506625 | Caspase-7 | 1 |
| 16302804 | 10.1021/jm0506625 | Caspase-8 | 1 |
| 17154501 | 10.1021/jm051217c | Caspase-1 | 1 |
| 17154501 | 10.1021/jm051217c | Caspase-6 | 1 |
| 17154501 | 10.1021/jm051217c | Caspase-7 | 1 |
| 17154501 | 10.1021/jm051217c | Caspase-8 | 1 |
| 22503362 | 10.1016/j.bmc.2012.03.041 | Caspase-3 | 1 |
Data from ChEMBL 36 via Core Engine