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Compound Detail

CHEMBL359542

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CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCOC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL359542
Phase Preclinical
Structure Type MOL
InChI Key SDUIHZXGXLYNPJ-ZENAZSQFSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

490.6
MW (Da)
1.71
ALogP
9
HBA
3
HBD
139.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N4O6S
MW 490.58
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.93

Activity Summary

IC50 3 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NT2
CHEMBL614205
 IC50 8.17 8.17 6.8 1
Caspase-3
CHEMBL2334
 IC50 6.85 6.85 140.0 1
Caspase-1
CHEMBL4801
 IC50 5.96 5.96 1110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NT2 IC50 = 6.79 nM 8.17 Inhibitory concentration against camptothecin induced apoptosis in neuronal prec... 15686936
Caspase-3 IC50 = 140.0 nM 6.85 Inhibitory concentration against recombinant human caspase-3 in neuronal precurs... 15686936
Caspase-1 IC50 = 1110.0 nM 5.96 Inhibitory concentration against recombinant human caspase-1 in neuronal precurs... 15686936

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

Data from ChEMBL 36 via Core Engine