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Compound Detail

CHEMBL1835313

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CCC(C)O[C@H]1CCN(C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H]1C(=O)N[C@H]1CC(=O)OC1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1835313
Phase Preclinical
Structure Type MOL
InChI Key DKZCVXXTAXUVCL-OWVMPFOQSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

641.7
MW (Da)
-1.22
ALogP
10
HBA
6
HBD
229.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H47N5O11
MW 641.72
Aromatic Rings 0
Heavy Atoms 45
NP-Likeness 0.40

Activity Summary

IC50 2 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-2
CHEMBL4884
 IC50 6.38 6.38 413.0 1
Caspase-3
CHEMBL2334
 IC50 5.29 5.29 5125.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-2 IC50 = 413.0 nM 6.38 Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120... 21903398
Caspase-3 IC50 = 5125.0 nM 5.29 Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-1... 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