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

CHEMBL4076676

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
CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCN(CC(F)F)CC2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4076676
Phase Preclinical
Structure Type MOL
InChI Key ATFBKLGHAGMROA-OAHLLOKOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

478.0
MW (Da)
3.78
ALogP
5
HBA
3
HBD
98.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26ClF2N3O4S
MW 477.96
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -1.24

Activity Summary

IC50 1 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 8.6 8.6 2.5 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 = 2.512 nM 8.6 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 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