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Compound Detail

CHEMBL62187

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CN(CC1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL62187
Phase Preclinical
Structure Type MOL
InChI Key FQCPNKOAAITTSG-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
2.11
ALogP
5
HBA
1
HBD
86.8
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N3O4S
MW 399.47
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.20

Activity Summary

Ki 4 meas. best 5.0
IC50 3 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 5.26 5.26 5495.4 3
Caspase-7
CHEMBL3468
 Ki 5.0 5.0 10000.0 1
Caspase-2
CHEMBL4884
 Ki 4.96 4.96 11000.0 1
Caspase-3
CHEMBL2334
 Ki 4.92 4.92 12000.0 1
Caspase-6
CHEMBL3308
 Ki 4.24 4.24 57000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 5500.0 nM 5.26 Inhibition of recombinant human caspase-3 11384246
Caspase-3 IC50 = 5500.0 nM 5.26 Inhibition of caspase 3 in human SK-N-SH cells assessed as accumulation of fluor... 19631549
Caspase-3 IC50 = 5495.41 nM 5.26 Inhibition of caspase 3 in human SK-N-SH cells assessed as accumulation of fluor... 19631549
Caspase-7 Ki = 10000.0 nM 5.0 Inhibitory activity against Caspase-7 11384246
Caspase-2 Ki = 11000.0 nM 4.96 Inhibitory activity against caspase-2 11384246
Caspase-3 Ki = 12000.0 nM 4.92 Inhibitory activity against caspase-3 11384246
Caspase-6 Ki = 57000.0 nM 4.24 Inhibitory activity against Caspase-6 11384246

Literature References

PubMed DOI Target Context # Activities
11384246 10.1021/jm0100537 Caspase-3 2
11384246 10.1021/jm0100537 C20/A4 2
19631549 10.1016/j.bmc.2009.06.069 Caspase-3 2
11384246 10.1021/jm0100537 Caspase-1 1
11384246 10.1021/jm0100537 Caspase-2 1
11384246 10.1021/jm0100537 Caspase-4 1
11384246 10.1021/jm0100537 Caspase-6 1
11384246 10.1021/jm0100537 Caspase-7 1
11384246 10.1021/jm0100537 Caspase-8 1
11384246 10.1021/jm0100537 Caspase-9 1

Data from ChEMBL 36 via Core Engine