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Compound Detail

CHEMBL3604490

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CNc1ncc(O)c(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3604490
Phase Preclinical
Structure Type MOL
InChI Key QFDRLGQAXOIUHN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

447.0
MW (Da)
4.64
ALogP
6
HBA
3
HBD
104.2
PSA (Ų)
0.53
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 C21H23ClN4O3S
MW 446.96
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.41

Activity Summary

IC50 1 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 9
CHEMBL5815
 IC50 7.57 7.57 27.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 9 IC50 = 27.0 nM 7.57 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