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Compound Detail

CHEMBL456593

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O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COC3CCOCC3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL456593
Phase Preclinical
Structure Type MOL
InChI Key DXLDRPULBTVEJQ-IBGZPJMESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
2.90
ALogP
6
HBA
0
HBD
93.2
PSA (Ų)
0.54
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27FN2O6S
MW 502.56
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.21

Activity Summary

EC50 2 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 EC50 8.64 8.64 2.3 1
Caspase-7
CHEMBL3468
 EC50 7.84 7.84 14.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 EC50 = 2.3 nM 8.64 Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-... 19049429
Caspase-7 EC50 = 14.4 nM 7.84 Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-... 19049429

Literature References

PubMed DOI Target Context # Activities
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

Data from ChEMBL 36 via Core Engine