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Compound Detail

CHEMBL218554

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CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)C3CCC3)c3ccccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL218554
Phase Preclinical
Structure Type MOL
InChI Key LJMULFZNNMBUQL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
3.65
ALogP
4
HBA
2
HBD
95.6
PSA (Ų)
0.66
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 C24H31N3O4S
MW 457.60
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.75

Activity Summary

IC50 1 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 8
CHEMBL4596
 IC50 7.24 7.24 57.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 8 IC50 = 57.9 nM 7.24 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