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

CHEMBL4077201

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
CCC1(S(=O)(=O)c2c(Cl)ccc(NC(=O)N[C@@H]3CCC=C3C)c2O)CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4077201
Phase Preclinical
Structure Type MOL
InChI Key UKHDHZFUWOGKFY-OAHLLOKOSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

443.0
MW (Da)
4.01
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.47
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 C20H27ClN2O5S
MW 442.97
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.62

Activity Summary

IC50 2 meas. best 9.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 9.5 7.95 0.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 2 IC50 = 0.3162 nM 9.5 Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombi... 29406702
C-X-C chemokine receptor type 2 IC50 = 398.11 nM 6.4 Antagonist activity at CXCR2 in human whole blood assessed as inhibition of GROa... 29406702

Literature References

PubMed DOI Target Context # Activities
29406702 10.1021/acs.jmedchem.7b01854 MDCK-MDR1 2
29406702 10.1021/acs.jmedchem.7b01854 C-X-C chemokine receptor type 2 2
29406702 10.1021/acs.jmedchem.7b01854 No relevant target 1

Data from ChEMBL 36 via Core Engine