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Compound Detail

CHEMBL218298

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CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccn3)c3ccccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL218298
Phase Preclinical
Structure Type MOL
InChI Key QRBRZQLDYOKWNP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
3.56
ALogP
5
HBA
2
HBD
108.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N4O4S
MW 480.59
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.79

Activity Summary

IC50 1 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 8
CHEMBL4596
 IC50 7.38 7.38 41.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 8 IC50 = 41.7 nM 7.38 Antagonist activity against human CCR8 expressed in CHO/Galpha16 cells assessed ... 17266208

Literature References

PubMed DOI Target Context # Activities
17266208 10.1021/jm061118e C-C chemokine receptor type 8 1

Data from ChEMBL 36 via Core Engine