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Compound Detail

CHEMBL2324709

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COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2324709
Phase Preclinical
Structure Type MOL
InChI Key VUBNHDXKVNBHKE-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

274.3
MW (Da)
0.46
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N2O4
MW 274.28
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.27

Activity Summary

EC50 1 meas. best 6.19
IC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-cell
CHEMBL614309
 EC50 6.19 6.19 650.0 1
PBMC
CHEMBL613107
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-cell EC50 = 650.0 nM 6.19 Inhibition of IL-2 production in human T cells measured after 2 to 3 days by ELI... 23168019
PBMC IC50 = 1200.0 nM 5.92 Inhibition of TNF-alpha production in LPS-stimulated human PBMC preincubated for... 23168019

Literature References

PubMed DOI Target Context # Activities
23168019 10.1016/j.bmcl.2012.10.071 NON-PROTEIN TARGET 1
23168019 10.1016/j.bmcl.2012.10.071 T-cell 1
23168019 10.1016/j.bmcl.2012.10.071 PBMC 1

Data from ChEMBL 36 via Core Engine