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Compound Detail

CHEMBL5792878

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O=C(O)C[C@H](NC(=O)CN1CCN(Cc2ccccc2)CC1=O)C(=O)COc1c(F)c(F)cc(F)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5792878
Phase Preclinical
Structure Type MOL
InChI Key JEYQBANFJYIELI-KRWDZBQOSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

525.5
MW (Da)
1.49
ALogP
6
HBA
2
HBD
116.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23F4N3O6
MW 525.46
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -1.06

Activity Summary

IC50 4 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 IC50 8.4 8.4 4.0 1
Caspase-8
CHEMBL3776
 IC50 7.55 7.55 28.0 1
Caspase-3
CHEMBL2334
 IC50 7.5 7.5 32.0 1
Caspase-9
CHEMBL2273
 IC50 7.42 7.42 38.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 IC50 = 4.0 nM 8.4 Inhibition of Caspase Activity Assay: Caspase-1 was diluted to 10 U/μl in assay ... -
Caspase-8 IC50 = 28.0 nM 7.55 Inhibition of Caspase Activity Assay: Caspase-1 was diluted to 10 U/μl in assay ... -
Caspase-3 IC50 = 32.0 nM 7.5 Inhibition of Caspase Activity Assay: Caspase-1 was diluted to 10 U/μl in assay ... -
Caspase-9 IC50 = 38.0 nM 7.42 Inhibition of Caspase Activity Assay: Caspase-1 was diluted to 10 U/μl in assay ... -

Data from ChEMBL 36 via Core Engine