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Compound Detail

CHEMBL426207

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CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(OC(=O)c3ccccc3)c3ccccc23)CC1

Basic Information

ChEMBL ID CHEMBL426207
Phase Preclinical
Structure Type MOL
InChI Key CZNQUIPMFXMQEZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
3.96
ALogP
6
HBA
1
HBD
102.0
PSA (Ų)
0.42
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 C25H26N2O6S
MW 482.56
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.20

Activity Summary

Ki 1 meas. best 7.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 8
CHEMBL4596
Ki 7.79 7.79 16.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 8 Ki = 16.4 nM 7.79 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