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Compound Detail

CHEMBL303864

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CCCN(CCC)S(=O)(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL303864
Phase Preclinical
Structure Type MOL
InChI Key XRJLXINAIPDKGN-NRFANRHFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

539.6
MW (Da)
3.11
ALogP
7
HBA
2
HBD
133.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30FN3O6S2
MW 539.65
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -1.41

Activity Summary

IC50 2 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 6.77 6.77 170.0 1
NT2
CHEMBL614205
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 170.0 nM 6.77 Inhibitory concentration required against human Caspase-3 12798321
NT2 IC50 = 25000.0 nM 4.6 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