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Compound Detail

CHEMBL3604501

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CN(C)CCNc1nccnc1-c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3604501
Phase Preclinical
Structure Type MOL
InChI Key XDNJCXIIRYKDPS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

488.1
MW (Da)
4.87
ALogP
6
HBA
2
HBD
87.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30ClN5O2S
MW 488.06
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.55

Activity Summary

IC50 1 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 9
CHEMBL5815
 IC50 5.44 5.44 3604.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 9 IC50 = 3604.0 nM 5.44 Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of ... 26117562

Literature References

PubMed DOI Target Context # Activities
26117562 10.1016/j.bmcl.2015.06.046 C-C chemokine receptor type 9 1

Data from ChEMBL 36 via Core Engine