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Compound Detail

CHEMBL3604496

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CCc1ncnc(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3604496
Phase Preclinical
Structure Type MOL
InChI Key AMDPYADVZKWBBY-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

446.0
MW (Da)
5.16
ALogP
5
HBA
2
HBD
92.2
PSA (Ų)
0.57
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24ClN3O3S
MW 445.97
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.37

Activity Summary

IC50 2 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 9
CHEMBL5815
 IC50 8.22 7.72 6.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 9 IC50 = 6.0 nM 8.22 Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of ... 26117562
C-C chemokine receptor type 9 IC50 = 60.0 nM 7.22 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