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Compound Detail

CHEMBL461248

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O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCCC3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL461248
Phase Preclinical
Structure Type MOL
InChI Key XMBJTDKKHXHJMK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
2.34
ALogP
4
HBA
0
HBD
74.8
PSA (Ų)
0.75
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 C19H17FN2O4S
MW 388.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.75

Activity Summary

EC50 2 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-7
CHEMBL3468
 EC50 7.11 7.11 78.6 1
Caspase-3
CHEMBL2334
 EC50 6.7 6.7 199.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-7 EC50 = 78.6 nM 7.11 Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-... 19049429
Caspase-3 EC50 = 199.5 nM 6.7 Inhibition of human recombinant caspase 3 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
19049429 10.1021/jm801107u ADMET 1

Data from ChEMBL 36 via Core Engine