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Compound Detail

CHEMBL372607

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O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL372607
Phase Preclinical
Structure Type MOL
InChI Key BLQICVVKCWCIMT-FQEVSTJZSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

494.5
MW (Da)
3.79
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.47
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 C26H23FN2O5S
MW 494.54
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.37

Activity Summary

IC50 3 meas. best 7.92
EC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.92 7.92 12.0 2
Caspase-7
CHEMBL3468
 EC50 7.7 7.7 19.8 1
Caspase-7
CHEMBL3468
 IC50 7.64 7.64 23.0 1
Caspase-3
CHEMBL2334
 EC50 7.11 7.11 78.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 12.1 nM 7.92 Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate 16302804
Caspase-3 IC50 = 12.02 nM 7.92 Inhibition of caspase3 22503362
Caspase-7 EC50 = 19.8 nM 7.7 Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-... 19049429
Caspase-7 IC50 = 23.0 nM 7.64 Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate 16302804
Caspase-3 EC50 = 78.6 nM 7.11 Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-... 19049429

Literature References

PubMed DOI Target Context # Activities
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
16302804 10.1021/jm0506625 Caspase-8 1
19049429 10.1021/jm801107u Caspase-3 1
19049429 10.1021/jm801107u Caspase-7 1
19049429 10.1021/jm801107u Caspase-1 1
19049429 10.1021/jm801107u Caspase-6 1
19049429 10.1021/jm801107u Caspase-8 1
22503362 10.1016/j.bmc.2012.03.041 Caspase-3 1

Data from ChEMBL 36 via Core Engine