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

CHEMBL3133149

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=C1C(=O)N(Cc2nnnn2Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3133149
Phase Preclinical
Structure Type MOL
InChI Key YIXFIKCRDGRBDB-INIZCTEOSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

484.5
MW (Da)
1.57
ALogP
8
HBA
0
HBD
118.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21FN6O4S
MW 484.51
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.96

Activity Summary

IC50 3 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 8.36 8.36 4.4 1
Caspase-7
CHEMBL3468
 IC50 7.6 7.6 25.3 1
Caspase-1
CHEMBL4801
 IC50 5.73 5.73 1878.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 4.4 nM 8.36 Inhibition of recombinant human caspase-3 expressed in Escherichia coli using Ac... -
Caspase-7 IC50 = 25.3 nM 7.6 Inhibition of recombinant human caspase-7 expressed in Escherichia coli using Ac... -
Caspase-1 IC50 = 1878.0 nM 5.73 Inhibition of recombinant human caspase-1 expressed in Escherichia coli using Ac... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C2MD20249B Caspase-8 1
- 10.1039/C2MD20249B Caspase-7 1
- 10.1039/C2MD20249B Caspase-6 1
- 10.1039/C2MD20249B Caspase-3 1
- 10.1039/C2MD20249B Caspase-1 1
- 10.1039/C2MD20249B No relevant target 1

Data from ChEMBL 36 via Core Engine