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Compound Detail

CHEMBL1835325

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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(C)cc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1835325
Phase Preclinical
Structure Type MOL
InChI Key GOMBZIDDONJWML-QYKDOZOMSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

645.7
MW (Da)
-0.57
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

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H43N5O10
MW 645.71
Aromatic Rings 1
Heavy Atoms 46
NP-Likeness 0.20

Activity Summary

IC50 3 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-2
CHEMBL4884
 IC50 7.22 6.24 60.0 2
Caspase-3
CHEMBL2334
 IC50 5.85 5.85 1410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-2 IC50 = 60.0 nM 7.22 Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120... 21903398
Caspase-3 IC50 = 1410.0 nM 5.85 Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-1... 21903398
Caspase-2 IC50 = 5533.0 nM 5.26 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