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Compound Detail

CHEMBL3359187

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COC[C@@H]1CCCN1S(=O)(=O)c1cc(I)c2c(c1)C(=O)C(=O)N2CCCF
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3359187
Phase Preclinical
Structure Type MOL
InChI Key XFDDCMWVWGKTPZ-NSHDSACASA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

510.3
MW (Da)
1.98
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20FIN2O5S
MW 510.33
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.17

Activity Summary

IC50 4 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.7 7.7 20.1 1
Caspase-7
CHEMBL3468
 IC50 6.91 6.91 123.0 1
Caspase-6
CHEMBL3308
 IC50 4.54 4.54 28500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 20.1 nM 7.7 Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed a... 25358116
Caspase-7 IC50 = 123.0 nM 6.91 Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed a... 25358116
Caspase-6 IC50 = 28500.0 nM 4.54 Inhibition of human recombinant caspase 6 using Ac-VEID-AMC substrate assessed a... 25358116

Literature References

PubMed DOI Target Context # Activities
25358116 10.1021/jm500718e Caspase-1 1
25358116 10.1021/jm500718e Caspase-3 1
25358116 10.1021/jm500718e Caspase-6 1
25358116 10.1021/jm500718e Caspase-7 1

Data from ChEMBL 36 via Core Engine