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Compound Detail

CHEMBL417149

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

Basic Information

ChEMBL ID CHEMBL417149
Phase Preclinical
Structure Type BOTH
InChI Key UMBVAPCONCILTL-MRHIQRDNSA-N
4
Targets
24
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

502.5
MW (Da)
-2.39
ALogP
8
HBA
7
HBD
245.4
PSA (Ų)
0.11
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H30N4O11
MW 502.48
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 0.58

Activity Summary

IC50 24 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 9.7 8.1933 0.2 12
Caspase-7
CHEMBL3468
 IC50 8.54 7.4929 2.9 7
Caspase-8
CHEMBL3776
 IC50 6.89 6.89 130.0 2
Caspase-1
CHEMBL4801
 IC50 6.72 5.8667 190.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 0.2 nM 9.7 Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assess... 23632366
Caspase-3 IC50 = 1.38 nM 8.86 Inhibition of recombinant caspase-3 (unknown origin) using Z-VDVAD-AFC as substr... 37453329
Caspase-3 IC50 = 1.6 nM 8.8 Inhibition of human recombinant caspase 3 assessed as fluorescent 7-amido-4-meth... 20541849
Caspase-3 IC50 = 1.7 nM 8.77 Inhibition of His-tagged human recombinant caspase 3 expressed in Escherichia co... 27216999
Caspase-3 IC50 = 2.2 nM 8.66 Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogeni... 19326941
Caspase-3 IC50 = 2.2 nM 8.66 Inhibition of human caspase 3 by fluorometric assay 21441025
Caspase-7 IC50 = 2.9 nM 8.54 Inhibition of caspase 7 by fluorometric assay 21441025
Caspase-7 IC50 = 2.95 nM 8.53 Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogeni... 19326941
Caspase-3 IC50 = 21.0 nM 7.68 Inhibition of caspase3 16509578
Caspase-3 IC50 = 27.0 nM 7.57 Inhibitory concentration required against human Caspase-3 12798321
Caspase-3 IC50 = 27.0 nM 7.57 Inhibitory activity against caspase-3 14741294
Caspase-3 IC50 = 27.0 nM 7.57 Inhibition of caspase-3 (unknown origin) 33569941
Caspase-3 IC50 = 43.9 nM 7.36 Inhibitory concentration of compound against caspase-3 15115390
Caspase-7 IC50 = 59.1 nM 7.23 Inhibition of human recombinant caspase 7 assessed as fluorescent 7-amido-4-meth... 20541849
Caspase-7 IC50 = 60.4 nM 7.22 Inhibition of His-tagged human recombinant caspase 7 expressed in Escherichia co... 27216999
Caspase-3 IC50 = 75.7 nM 7.12 Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrat... 25468037
Caspase-7 IC50 = 87.0 nM 7.06 Inhibitory activity against caspase-7 14741294
Caspase-7 IC50 = 87.0 nM 7.06 Inhibition of caspase-7 (unknown origin) 33569941
Caspase-8 IC50 = 130.0 nM 6.89 Inhibitory activity against caspase-8 14741294
Caspase-8 IC50 = 130.0 nM 6.89 Inhibition of caspase-8 (unknown origin) 33569941

Literature References

PubMed DOI Target Context # Activities
16643055 10.1021/np0581263 NON-PROTEIN TARGET 4
16509578 10.1021/jm050896o Caspase-3 2
37453329 10.1016/j.ejmech.2023.115632 Caspase-3 1
9873373 10.1016/s0960-894x(98)00244-3 Caspase-1 1
25468037 10.1016/j.bmc.2014.11.005 Caspase-7 1
23632366 10.1016/j.bmc.2013.03.075 Caspase-3 1
21441025 10.1016/j.bmcl.2011.03.015 Caspase-7 1
21441025 10.1016/j.bmcl.2011.03.015 Caspase-3 1
20541849 10.1016/j.ejmech.2010.05.039 Caspase-7 1
20541849 10.1016/j.ejmech.2010.05.039 Caspase-3 1
19326941 10.1021/jm900135r Caspase-3 1
19326941 10.1021/jm900135r Caspase-7 1
14741294 10.1016/j.bmcl.2003.10.064 NT2 1
14741294 10.1016/j.bmcl.2003.10.064 Caspase-8 1
14741294 10.1016/j.bmcl.2003.10.064 Caspase-7 1
14741294 10.1016/j.bmcl.2003.10.064 Caspase-3 1
14741294 10.1016/j.bmcl.2003.10.064 Caspase-1 1
15115390 10.1021/jm0305523 Caspase-3 1
12798321 10.1016/s0960-894x(03)00390-1 NT2 1
12798321 10.1016/s0960-894x(03)00390-1 Caspase-3 1

Data from ChEMBL 36 via Core Engine