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Compound Detail

CHEMBL2018965

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COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CN(C)C(C)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2018965
Phase Preclinical
Structure Type MOL
InChI Key VCQBYDICCOARIN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

519.0
MW (Da)
4.59
ALogP
7
HBA
1
HBD
93.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23ClN4O4S2
MW 519.05
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.94

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 4
CHEMBL2414
 IC50 6.89 6.89 128.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 4 IC50 = 128.82 nM 6.89 Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibit... 22437117

Literature References

PubMed DOI Target Context # Activities
22437117 10.1016/j.bmcl.2012.02.104 C-C chemokine receptor type 4 3
22437117 10.1016/j.bmcl.2012.02.104 No relevant target 1

Data from ChEMBL 36 via Core Engine