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Compound Detail

CHEMBL3604488

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CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2ncncc2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3604488
Phase Preclinical
Structure Type MOL
InChI Key KVLNMSCYNVITSC-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

417.9
MW (Da)
4.60
ALogP
5
HBA
2
HBD
92.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20ClN3O3S
MW 417.92
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.46

Activity Summary

IC50 2 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 9
CHEMBL5815
 IC50 7.96 7.04 11.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 9 IC50 = 11.0 nM 7.96 Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of ... 26117562
C-C chemokine receptor type 9 IC50 = 750.0 nM 6.12 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