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Compound Detail

CHEMBL373504

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Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(N)=O)CC2)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL373504
Phase Preclinical
Structure Type MOL
InChI Key UCZAFPIJTHEDCJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
3.22
ALogP
4
HBA
3
HBD
121.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N4O4S
MW 466.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.70

Activity Summary

Ki 1 meas. best 6.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 8
CHEMBL4596
 Ki 6.61 6.61 243.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 8 Ki = 243.0 nM 6.61 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