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Compound Detail

CHEMBL217979

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CCCC(=O)N1CC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL217979
Phase Preclinical
Structure Type MOL
InChI Key GTSAXRXSYRUOES-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
3.69
ALogP
4
HBA
2
HBD
95.6
PSA (Ų)
0.56
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 C25H27N3O4S
MW 465.58
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.57

Activity Summary

Ki 1 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 8
CHEMBL4596
 Ki 7.29 7.29 50.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 8 Ki = 50.9 nM 7.29 Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay 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