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Compound Detail

CHEMBL68379

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O=C(O)C[C@H](NC(=O)c1cncc(S(=O)(=O)NC2CC2)c1)C(=O)CNCc1c(F)cccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL68379
Phase Preclinical
Structure Type MOL
InChI Key GGULFOKMDYFZLP-SFHVURJKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

496.5
MW (Da)
0.73
ALogP
7
HBA
4
HBD
154.6
PSA (Ų)
0.34
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22F2N4O6S
MW 496.49
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.34

Activity Summary

IC50 2 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 6.28 6.28 520.0 1
NT2
CHEMBL614205
 IC50 4.28 4.28 53000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 520.0 nM 6.28 Inhibitory concentration required against human Caspase-3 12798321
NT2 IC50 = 53000.0 nM 4.28 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