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Compound Detail

CHEMBL3133256

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O=C1C(=O)N(Cc2ccccc2I)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3133256
Phase Preclinical
Structure Type MOL
InChI Key VZUJUIONFIJSIE-AWEZNQCLSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

528.3
MW (Da)
3.14
ALogP
4
HBA
0
HBD
74.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18FIN2O4S
MW 528.34
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.39

Activity Summary

IC50 4 meas. best 8.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 8.02 8.02 9.6 1
Caspase-7
CHEMBL3468
 IC50 7.62 7.62 24.0 1
Caspase-1
CHEMBL4801
 IC50 6.28 6.28 522.0 1
Caspase-6
CHEMBL3308
 IC50 5.41 5.41 3878.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 9.6 nM 8.02 Inhibition of recombinant human caspase-3 expressed in Escherichia coli using Ac... -
Caspase-7 IC50 = 24.0 nM 7.62 Inhibition of recombinant human caspase-7 expressed in Escherichia coli using Ac... -
Caspase-1 IC50 = 522.0 nM 6.28 Inhibition of recombinant human caspase-1 expressed in Escherichia coli using Ac... -
Caspase-6 IC50 = 3878.0 nM 5.41 Inhibition of recombinant human caspase-6 expressed in Escherichia coli using Ac... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C2MD20249B Caspase-8 1
- 10.1039/C2MD20249B Caspase-7 1
- 10.1039/C2MD20249B Caspase-6 1
- 10.1039/C2MD20249B Caspase-3 1
- 10.1039/C2MD20249B Caspase-1 1
- 10.1039/C2MD20249B No relevant target 1

Data from ChEMBL 36 via Core Engine