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Compound Detail

CHEMBL439753

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O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL439753
Phase Preclinical
Structure Type MOL
InChI Key PKOUAUWPBMZQCH-FQEVSTJZSA-N
4
Targets
12
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
3.65
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24N2O5S
MW 476.55
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.15

Activity Summary

IC50 5 meas. best 8.6
Ki 4 meas. best 8.92
EC50 3 meas. best 7.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 Ki 8.92 8.92 1.2 1
Caspase-3
CHEMBL2334
 IC50 8.6 8.065 2.5 4
Caspase-7
CHEMBL3468
 Ki 8.22 8.22 6.0 1
Caspase-7
CHEMBL3468
 IC50 7.55 7.55 28.0 1
Caspase-7
CHEMBL3468
 EC50 7.53 7.53 29.4 1
Caspase-3
CHEMBL2334
 EC50 7.38 6.405 41.8 2
Caspase-9
CHEMBL2273
 Ki 6.92 6.92 120.0 1
Caspase-2
CHEMBL4884
 Ki 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 Ki = 1.2 nM 8.92 Inhibitory activity against caspase-3 11384246
Caspase-3 IC50 = 2.5 nM 8.6 Inhibition of recombinant human caspase-3 11384246
Caspase-7 Ki = 6.0 nM 8.22 Inhibitory activity against Caspase-7 11384246
Caspase-3 IC50 = 12.2 nM 7.91 Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate 16302804
Caspase-3 IC50 = 12.3 nM 7.91 Inhibition of caspase3 22503362
Caspase-3 IC50 = 14.5 nM 7.84 Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogeni... 19326941
Caspase-7 IC50 = 28.0 nM 7.55 Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate 16302804
Caspase-7 EC50 = 29.4 nM 7.53 Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-... 19049429
Caspase-3 EC50 = 41.8 nM 7.38 Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-... 19049429
Caspase-9 Ki = 120.0 nM 6.92 Inhibitory activity against Caspase-9 11384246
Caspase-3 EC50 = 3670.0 nM 5.43 Inhibition of staurosporine induced activation of caspase 3 activation in human ... 21441025
Caspase-2 Ki = 4000.0 nM 5.4 Inhibitory activity against caspase-2 11384246

Literature References

PubMed DOI Target Context # Activities
11384246 10.1021/jm0100537 Caspase-3 2
11384246 10.1021/jm0100537 IGROV-1 2
11384246 10.1021/jm0100537 C20/A4 2
16302804 10.1021/jm0506625 Caspase-8 1
22503362 10.1016/j.bmc.2012.03.041 Caspase-3 1
19049429 10.1021/jm801107u Caspase-1 1
19049429 10.1021/jm801107u Caspase-7 1
19049429 10.1021/jm801107u Caspase-3 1
19326941 10.1021/jm900135r Caspase-6 1
19326941 10.1021/jm900135r Caspase-3 1
16302804 10.1021/jm0506625 Caspase-1 1
16302804 10.1021/jm0506625 Caspase-3 1
16302804 10.1021/jm0506625 Caspase-6 1
16302804 10.1021/jm0506625 Caspase-7 1
11384246 10.1021/jm0100537 Caspase-1 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