Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL217457

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(I)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL217457
Phase Preclinical
Structure Type MOL
InChI Key MBFCFVOWKKZRNA-INIZCTEOSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

540.4
MW (Da)
2.82
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21IN2O5S
MW 540.38
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.41

Activity Summary

IC50 2 meas. best 8.74
Ki 1 meas. best 8.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-7
CHEMBL3468
 IC50 8.74 8.74 1.8 1
Caspase-3
CHEMBL2334
 Ki 8.23 8.23 5.9 1
Caspase-3
CHEMBL2334
 IC50 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-7 IC50 = 1.8 nM 8.74 Inhibition of caspase 7 17154501
Caspase-3 Ki = 5.9 nM 8.23 Binding affinity to human caspase 3 17154501
Caspase-3 IC50 = 12.0 nM 7.92 Inhibition of caspase 3 17154501

Literature References

PubMed DOI Target Context # Activities
17154501 10.1021/jm051217c Caspase-3 2
17154501 10.1021/jm051217c Caspase-1 1
17154501 10.1021/jm051217c Caspase-6 1
17154501 10.1021/jm051217c Caspase-7 1
17154501 10.1021/jm051217c Caspase-8 1
17154501 10.1021/jm051217c HUVEC 1

Data from ChEMBL 36 via Core Engine