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Compound Detail

CHEMBL60190

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COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL60190
Phase Preclinical
Structure Type MOL
InChI Key SLQMNVJNDYLJSF-VIFPVBQESA-N
3
Targets
26
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
0.62
ALogP
5
HBA
1
HBD
92.8
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16N2O5S
MW 324.36
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.92

Activity Summary

IC50 16 meas. best 7.07
Ki 10 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 Ki 7.38 7.252 41.8 5
Caspase-3
CHEMBL2334
 IC50 7.07 6.9867 84.9 9
Caspase-7
CHEMBL3468
 IC50 6.77 6.066 170.0 5
Caspase-7
CHEMBL3468
 Ki 6.77 6.77 170.0 4
Caspase-9
CHEMBL2273
 Ki 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 Ki = 41.8 nM 7.38 Binding affinity to human caspase 3 17154501
Caspase-3 Ki = 60.0 nM 7.22 Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleava... -
Caspase-3 Ki = 60.0 nM 7.22 Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed a... 25358116
Caspase-3 Ki = 60.0 nM 7.22 Inhibition of human recombinant caspase-3 assessed as Ac-DEVD-AMC conversion to ... 23656488
Caspase-3 Ki = 60.0 nM 7.22 Inhibitory activity against caspase-3 11384246
Caspase-3 IC50 = 84.9 nM 7.07 Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fl... 19445513
Caspase-3 IC50 = 84.9 nM 7.07 Inhibition of caspase 3 17154501
Caspase-3 IC50 = 84.9 nM 7.07 Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed a... 25358116
Caspase-3 IC50 = 85.0 nM 7.07 Inhibition of human recombinant caspase-3 assessed as Ac-DEVD-AMC conversion to ... 23656488
Caspase-3 IC50 = 119.95 nM 6.92 Inhibition of caspase 3 in human SK-N-SH cells assessed as accumulation of fluor... 19631549
Caspase-3 IC50 = 120.0 nM 6.92 Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate 21324681
Caspase-3 IC50 = 120.0 nM 6.92 Inhibition of caspase 3 in human SK-N-SH cells assessed as accumulation of fluor... 19631549
Caspase-3 IC50 = 120.0 nM 6.92 Inhibition of human recombinant caspase 3 19299147
Caspase-3 IC50 = 120.0 nM 6.92 Inhibition of recombinant human caspase-3 11384246
Caspase-7 IC50 = 170.0 nM 6.77 Inhibition of human recombinant caspase 7 19299147
Caspase-7 Ki = 170.0 nM 6.77 Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleava... -
Caspase-7 Ki = 170.0 nM 6.77 Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed a... 25358116
Caspase-7 Ki = 170.0 nM 6.77 Inhibition of human recombinant caspase-7 assessed as Ac-DEVD-AMC conversion to ... 23656488
Caspase-7 Ki = 170.0 nM 6.77 Inhibitory activity against Caspase-7 11384246
Caspase-9 Ki = 1100.0 nM 5.96 Inhibitory activity against Caspase-9 11384246

Literature References

PubMed DOI Target Context # Activities
17154501 10.1021/jm051217c Caspase-3 2
19631549 10.1016/j.bmc.2009.06.069 Caspase-3 2
23656488 10.1021/jm400257a Caspase-7 2
23656488 10.1021/jm400257a Caspase-3 2
- 10.6019/CHEMBL5724709 U2OS 2
- 10.6019/CHEMBL5724709 Fibroblast 2
25358116 10.1021/jm500718e Caspase-7 2
11384246 10.1021/jm0100537 IGROV-1 2
25358116 10.1021/jm500718e Caspase-3 2
- 10.6019/CHEMBL5724709 HEK-293T 2
11384246 10.1021/jm0100537 Caspase-3 2
11384246 10.1021/jm0100537 C20/A4 1
11384246 10.1021/jm0100537 Caspase-8 1
17154501 10.1021/jm051217c Caspase-1 1
17154501 10.1021/jm051217c Caspase-6 1
17154501 10.1021/jm051217c Caspase-7 1
11384246 10.1021/jm0100537 Caspase-7 1
11384246 10.1021/jm0100537 Caspase-6 1
19445513 10.1021/jm8015014 Caspase-1 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1

Data from ChEMBL 36 via Core Engine