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Compound Detail

CHEMBL4060139

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

Basic Information

ChEMBL ID CHEMBL4060139
Phase Preclinical
Structure Type MOL
InChI Key FLUGYHKXTGKFAD-GFCCVEGCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

437.4
MW (Da)
3.39
ALogP
5
HBA
4
HBD
115.7
PSA (Ų)
0.51
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 C17H22Cl2N2O5S
MW 437.35
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.60

Activity Summary

IC50 1 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 9.6 9.6 0.3 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 = 0.2512 nM 9.6 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 C-X-C chemokine receptor type 2 1

Data from ChEMBL 36 via Core Engine