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Compound Detail

CHEMBL180623

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CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL180623
Phase Preclinical
Structure Type MOL
InChI Key YSDNTHYUFYFOEN-AIBWNMTMSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

566.7
MW (Da)
3.35
ALogP
10
HBA
3
HBD
169.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H38N6O6
MW 566.66
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.70

Activity Summary

IC50 9 meas. best 8.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NT2
CHEMBL614205
 IC50 8.86 8.86 1.4 1
Caspase-3
CHEMBL2334
 IC50 7.85 7.85 14.0 2
Caspase-7
CHEMBL3468
 IC50 6.85 6.85 140.0 2
Caspase-1
CHEMBL4801
 IC50 5.29 5.29 5130.0 2
Caspase-8
CHEMBL3776
 IC50 5.28 5.28 5280.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NT2 IC50 = 1.38 nM 8.86 Inhibitory concentration against camptothecin induced apoptosis in neuronal prec... 15686936
Caspase-3 IC50 = 14.0 nM 7.85 Inhibitory concentration against recombinant human caspase-3 in neuronal precurs... 15686936
Caspase-3 IC50 = 14.0 nM 7.85 Inhibition of human recombinant caspase 3 17251019
Caspase-7 IC50 = 140.0 nM 6.85 Inhibitory concentration against recombinant human caspase-7 in neuronal precurs... 15686936
Caspase-7 IC50 = 140.0 nM 6.85 Inhibition of human recombinant caspase 7 17251019
Caspase-1 IC50 = 5130.0 nM 5.29 Inhibitory concentration against recombinant human caspase-1 in neuronal precurs... 15686936
Caspase-1 IC50 = 5130.0 nM 5.29 Inhibition of human recombinant caspase 1 17251019
Caspase-8 IC50 = 5280.0 nM 5.28 Inhibitory concentration against recombinant human caspase-8 in neuronal precurs... 15686936
Caspase-8 IC50 = 5290.0 nM 5.28 Inhibition of human recombinant caspase 8 17251019

Literature References

PubMed DOI Target Context # Activities
15686936 10.1016/j.bmcl.2004.12.006 Caspase-1 1
15686936 10.1016/j.bmcl.2004.12.006 Caspase-3 1
15686936 10.1016/j.bmcl.2004.12.006 Caspase-7 1
15686936 10.1016/j.bmcl.2004.12.006 Caspase-8 1
15686936 10.1016/j.bmcl.2004.12.006 NT2 1
17251019 10.1016/j.bmcl.2006.12.110 Caspase-1 1
17251019 10.1016/j.bmcl.2006.12.110 Caspase-3 1
17251019 10.1016/j.bmcl.2006.12.110 Caspase-7 1
17251019 10.1016/j.bmcl.2006.12.110 Caspase-8 1

Data from ChEMBL 36 via Core Engine