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Compound Detail

CHEMBL1835314

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CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](OCC(C)C)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1835314
Phase Preclinical
Structure Type MOL
InChI Key CKSRGYVELZYFSD-MYZDDSFLSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

641.7
MW (Da)
-1.36
ALogP
10
HBA
6
HBD
229.8
PSA (Ų)
0.11
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 0.37

Activity Summary

IC50 3 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-2
CHEMBL4884
 IC50 6.34 5.42 453.0 2
Caspase-3
CHEMBL2334
 IC50 5.03 5.03 9300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-2 IC50 = 453.0 nM 6.34 Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120... 21903398
Caspase-3 IC50 = 9300.0 nM 5.03 Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-1... 21903398
Caspase-2 IC50 = 32000.0 nM 4.5 Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using... 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