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Compound Detail

CHEMBL397990

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O=C(CN1CC=CC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C1=O)N[C@H]1CC(=O)OC1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL397990
Phase Preclinical
Structure Type MOL
InChI Key BVJPYRNBJAYLGE-QKBJIULESA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

455.4
MW (Da)
0.34
ALogP
6
HBA
3
HBD
125.0
PSA (Ų)
0.43
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 C20H20F3N3O6
MW 455.39
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -0.64

Activity Summary

IC50 3 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 IC50 7.96 7.96 11.0 1
THP-1
CHEMBL614245
 IC50 6.26 6.26 554.0 1
Caspase-8
CHEMBL3776
 IC50 5.71 5.71 1957.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 IC50 = 11.0 nM 7.96 Inhibition of ICE 17127070
THP-1 IC50 = 554.0 nM 6.26 Inhibition of IL1-beta production in THP1 cells 17127070
Caspase-8 IC50 = 1957.0 nM 5.71 Inhibition of caspase 8 17127070

Literature References

PubMed DOI Target Context # Activities
17127070 10.1016/j.bmc.2006.11.011 Caspase-1 1
17127070 10.1016/j.bmc.2006.11.011 Caspase-8 1
17127070 10.1016/j.bmc.2006.11.011 THP-1 1
17127070 10.1016/j.bmc.2006.11.011 Caspase-3 1

Data from ChEMBL 36 via Core Engine