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Compound Detail

CHEMBL421678

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O=C[C@H](CC(=O)O)NC(=O)c1cncc(S(=O)(=O)NC2CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL421678
Phase Preclinical
Structure Type MOL
InChI Key NMIMXMKQKMHFLE-JTQLQIEISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
-0.71
ALogP
6
HBA
3
HBD
142.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15N3O6S
MW 341.35
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.83

Activity Summary

IC50 2 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 5.97 5.97 1070.0 1
NT2
CHEMBL614205
 IC50 4.24 4.24 57000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 1070.0 nM 5.97 Inhibitory concentration required against human Caspase-3 12798321
NT2 IC50 = 57000.0 nM 4.24 Inhibitory concentration required against NT2 cells 12798321

Literature References

PubMed DOI Target Context # Activities
12798321 10.1016/s0960-894x(03)00390-1 Caspase-3 1
12798321 10.1016/s0960-894x(03)00390-1 NT2 1

Data from ChEMBL 36 via Core Engine