Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL6026985

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(O)C[C@H](NC(=O)CN1CCN(Cc2ccccc2)C(=O)C1)C(=O)COc1c(F)c(F)cc(F)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6026985
Phase Preclinical
Structure Type MOL
InChI Key PCKDUAQUKNXESJ-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 -1.07

Activity Summary

IC50 4 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 IC50 8.05 8.05 9.0 1
Caspase-9
CHEMBL2273
 IC50 6.91 6.91 122.0 1
Caspase-3
CHEMBL2334
 IC50 6.88 6.88 132.0 1
Caspase-8
CHEMBL3776
 IC50 6.88 6.88 132.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 IC50 = 9.0 nM 8.05 Inhibition of Caspase Activity Assay: Caspase-1 was diluted to 10 U/μl in assay ... -
Caspase-9 IC50 = 122.0 nM 6.91 Inhibition of Caspase Activity Assay: Caspase-1 was diluted to 10 U/μl in assay ... -
Caspase-3 IC50 = 132.0 nM 6.88 Inhibition of Caspase Activity Assay: Caspase-1 was diluted to 10 U/μl in assay ... -
Caspase-8 IC50 = 132.0 nM 6.88 Inhibition of Caspase Activity Assay: Caspase-1 was diluted to 10 U/μl in assay ... -

Data from ChEMBL 36 via Core Engine