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Compound Detail

CHEMBL1835316

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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](Oc2ncccn2)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1835316
Phase Preclinical
Structure Type MOL
InChI Key KATUELUJWVLCGP-VUACEQFZSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

663.7
MW (Da)
-2.16
ALogP
12
HBA
6
HBD
255.6
PSA (Ų)
0.12
QED
3
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H41N7O11
MW 663.69
Aromatic Rings 1
Heavy Atoms 47
NP-Likeness 0.16

Activity Summary

IC50 3 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-2
CHEMBL4884
 IC50 6.66 5.71 219.0 2
Caspase-3
CHEMBL2334
 IC50 5.0 5.0 9920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-2 IC50 = 219.0 nM 6.66 Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120... 21903398
Caspase-3 IC50 = 9920.0 nM 5.0 Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-1... 21903398
Caspase-2 IC50 = 17400.0 nM 4.76 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