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Compound Detail

CHEMBL1835319

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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](c2ccc(C)cc2)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1835319
Phase Preclinical
Structure Type MOL
InChI Key HNEHYSOLMVADTO-JUVLKVNISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

659.7
MW (Da)
-0.31
ALogP
9
HBA
6
HBD
220.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H45N5O10
MW 659.74
Aromatic Rings 1
Heavy Atoms 47
NP-Likeness 0.23

Activity Summary

IC50 2 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-2
CHEMBL4884
 IC50 5.8 5.8 1600.0 1
Caspase-3
CHEMBL2334
 IC50 5.56 5.56 2765.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-2 IC50 = 1600.0 nM 5.8 Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120... 21903398
Caspase-3 IC50 = 2765.0 nM 5.56 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