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

CHEMBL4089896

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
CC(C)(CO)S(=O)(=O)c1c(Cl)ccc(NC(=O)N[C@@H]2CCC=C2Cl)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4089896
Phase Preclinical
Structure Type MOL
InChI Key HVSOSXOAICNELS-LLVKDONJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

423.3
MW (Da)
3.00
ALogP
5
HBA
4
HBD
115.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20Cl2N2O5S
MW 423.32
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.68

Activity Summary

IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 2 IC50 = 3.981 nM 8.4 Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombi... 29406702

Literature References

PubMed DOI Target Context # Activities
29406702 10.1021/acs.jmedchem.7b01854 C-X-C chemokine receptor type 2 1

Data from ChEMBL 36 via Core Engine