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Compound Detail

CHEMBL5822466

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O=C(O)C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5822466
Phase Preclinical
Structure Type MOL
InChI Key SHDGJJPFMISTHO-KRWDZBQOSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

561.5
MW (Da)
1.16
ALogP
7
HBA
2
HBD
133.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23F4N3O7S
MW 561.51
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -1.39

Activity Summary

IC50 4 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-8
CHEMBL3776
 IC50 9.0 9.0 1.0 1
Caspase-1
CHEMBL4801
 IC50 8.7 8.7 2.0 1
Caspase-9
CHEMBL2273
 IC50 6.97 6.97 107.0 1
Caspase-3
CHEMBL2334
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-8 IC50 = 1.0 nM 9.0 Inhibition of Caspase Activity Assay: Caspase-1 was diluted to 10 U/μl in assay ... -
Caspase-1 IC50 = 2.0 nM 8.7 Inhibition of Caspase Activity Assay: Caspase-1 was diluted to 10 U/μl in assay ... -
Caspase-9 IC50 = 107.0 nM 6.97 Inhibition of Caspase Activity Assay: Caspase-1 was diluted to 10 U/μl in assay ... -
Caspase-3 IC50 = 200.0 nM 6.7 Inhibition of Caspase Activity Assay: Caspase-1 was diluted to 10 U/μl in assay ... -

Data from ChEMBL 36 via Core Engine