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Compound Detail

CHEMBL3359186

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CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)cc(I)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3359186
Phase Preclinical
Structure Type MOL
InChI Key MFWZBTUZXAYVJI-LBPRGKRZSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

506.4
MW (Da)
2.42
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.42
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 C18H23IN2O5S
MW 506.36
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.08

Activity Summary

IC50 4 meas. best 7.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.76 7.76 17.4 1
Caspase-7
CHEMBL3468
 IC50 6.04 6.04 907.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 17.4 nM 7.76 Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed a... 25358116
Caspase-7 IC50 = 907.0 nM 6.04 Inhibition of human recombinant caspase 7 using Ac-DEVD-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