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Compound Detail

CHEMBL62993

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O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL62993
Phase Preclinical
Structure Type MOL
InChI Key QKVWMYQCBWNCQH-ZDUSSCGKSA-N
8
Targets
21
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
2.05
ALogP
5
HBA
1
HBD
92.8
PSA (Ų)
0.79
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 C19H18N2O5S
MW 386.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.96

Activity Summary

IC50 11 meas. best 7.77
Ki 9 meas. best 8.08
EC50 1 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 Ki 8.08 7.95 8.3 2
Caspase-3
CHEMBL2334
 IC50 7.77 7.2775 16.9 8
Caspase-7
CHEMBL3468
 Ki 7.33 7.33 47.0 1
Caspase-7
CHEMBL3468
 IC50 6.53 6.4433 294.0 3
Caspase-9
CHEMBL2273
 Ki 5.92 5.92 1200.0 1
Caspase-2
CHEMBL4884
 Ki 5.31 5.31 4900.0 1
Caspase-3
CHEMBL2334
 EC50 4.94 4.94 11500.0 1
Caspase-1
CHEMBL4801
 Ki 4.77 4.77 17000.0 1
Caspase-6
CHEMBL3308
 Ki 4.54 4.54 29000.0 1
Caspase-4
CHEMBL2226
 Ki 4.48 4.48 33000.0 1
Caspase-8
CHEMBL3776
 Ki 4.31 4.31 49000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 Ki = 8.3 nM 8.08 Binding affinity to human caspase 3 17154501
Caspase-3 Ki = 15.0 nM 7.82 Inhibitory activity against caspase-3 11384246
Caspase-3 IC50 = 16.9 nM 7.77 Inhibition of caspase 3 17154501
Caspase-3 IC50 = 16.9 nM 7.77 Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fl... 19445513
Caspase-3 IC50 = 44.0 nM 7.36 Inhibition of recombinant human caspase-3 11384246
Caspase-3 IC50 = 44.0 nM 7.36 Inhibition of caspase 3 in human SK-N-SH cells assessed as accumulation of fluor... 19631549
Caspase-3 IC50 = 43.95 nM 7.36 Inhibition of caspase 3 in human SK-N-SH cells assessed as accumulation of fluor... 19631549
Caspase-3 IC50 = 44.0 nM 7.36 Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate 21324681
Caspase-7 Ki = 47.0 nM 7.33 Inhibitory activity against Caspase-7 11384246
Caspase-3 IC50 = 240.0 nM 6.62 Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate 16302804
Caspase-3 IC50 = 239.88 nM 6.62 Inhibition of caspase3 22503362
Caspase-7 IC50 = 294.0 nM 6.53 Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fl... 19445513
Caspase-7 IC50 = 294.0 nM 6.53 Inhibition of caspase 7 17154501
Caspase-7 IC50 = 540.0 nM 6.27 Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate 16302804
Caspase-9 Ki = 1200.0 nM 5.92 Inhibitory activity against Caspase-9 11384246
Caspase-2 Ki = 4900.0 nM 5.31 Inhibitory activity against caspase-2 11384246
Caspase-3 EC50 = 11500.0 nM 4.94 Inhibition of staurosporine induced activation of caspase 3 activation in human ... 21441025
Caspase-1 Ki = 17000.0 nM 4.77 Inhibitory activity against caspase-1 11384246
Caspase-6 Ki = 29000.0 nM 4.54 Inhibitory activity against Caspase-6 11384246
Caspase-4 Ki = 33000.0 nM 4.48 Inhibitory activity against caspase-4 11384246

Literature References

PubMed DOI Target Context # Activities
19631549 10.1016/j.bmc.2009.06.069 Caspase-3 2
11384246 10.1021/jm0100537 Caspase-3 2
17154501 10.1021/jm051217c Caspase-3 2
11384246 10.1021/jm0100537 IGROV-1 2
16302804 10.1021/jm0506625 Caspase-1 1
- 10.6019/CHEMBL3301361 No relevant target 1
17154501 10.1021/jm051217c Caspase-7 1
17154501 10.1021/jm051217c Caspase-6 1
17154501 10.1021/jm051217c Caspase-1 1
16302804 10.1021/jm0506625 Caspase-8 1
16302804 10.1021/jm0506625 Caspase-7 1
16302804 10.1021/jm0506625 Caspase-6 1
16302804 10.1021/jm0506625 Caspase-3 1
11384246 10.1021/jm0100537 Caspase-1 1
11384246 10.1021/jm0100537 C20/A4 1
11384246 10.1021/jm0100537 Caspase-9 1
11384246 10.1021/jm0100537 Caspase-8 1
11384246 10.1021/jm0100537 Caspase-7 1
11384246 10.1021/jm0100537 Caspase-6 1
11384246 10.1021/jm0100537 Caspase-4 1

Data from ChEMBL 36 via Core Engine