Compound Detail
CHEMBL1835404
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CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCc2ccc(Br)cc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL1835404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CYPFOGHELPCGPU-ZOGZNBLASA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
710.6
MW (Da)
-0.11
ALogP
9
HBA
6
HBD
220.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.24
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-2 | IC50 | = | 573.0 | nM | 6.24 | Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120... | 21903398 |
| Caspase-3 | IC50 | = | 1075.0 | nM | 5.97 | Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-1... | 21903398 |
| Caspase-2 | IC50 | = | 3110.0 | nM | 5.51 | Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using... | 21903398 |
| Caspase-3 | IC50 | = | 39170.0 | nM | 4.41 | Inhibition of C-terminal FLAG-tagged human caspase-3 expressed in HEK293 T17 cel... | 21903398 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21903398 | 10.1016/j.bmc.2011.08.020 | Caspase-2 | 3 |
| 21903398 | 10.1016/j.bmc.2011.08.020 | Caspase-3 | 2 |
| 21903398 | 10.1016/j.bmc.2011.08.020 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine