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Compound Detail

CHEMBL3604497

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CNc1nccnc1-c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3604497
Phase Preclinical
Structure Type MOL
InChI Key XERBKASFOWODGK-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

431.0
MW (Da)
4.94
ALogP
5
HBA
2
HBD
84.0
PSA (Ų)
0.60
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 C21H23ClN4O2S
MW 430.96
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.44

Activity Summary

IC50 2 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 9
CHEMBL5815
 IC50 7.6 7.115 25.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 9 IC50 = 25.0 nM 7.6 Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of ... 26117562
C-C chemokine receptor type 9 IC50 = 235.0 nM 6.63 Antagonist activity at CCR9 receptor (unknown origin) by buffer chemotaxis assay 26117562

Literature References

PubMed DOI Target Context # Activities
26117562 10.1016/j.bmcl.2015.06.046 C-C chemokine receptor type 9 2

Data from ChEMBL 36 via Core Engine