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Compound Detail

CHEMBL3310833

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COc1cc2c(cc1NS(=O)(=O)c1cccc(Cl)c1Cl)[nH]c(=O)n2C1COC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3310833
Phase Preclinical
Structure Type MOL
InChI Key CXYNNGVMXXERRL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

444.3
MW (Da)
3.02
ALogP
6
HBA
2
HBD
102.4
PSA (Ų)
0.63
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 C17H15Cl2N3O5S
MW 444.30
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.51

Activity Summary

IC50 1 meas. best 6.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 4
CHEMBL2414
 IC50 6.95 6.95 112.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 4 IC50 = 112.2 nM 6.95 Antagonist activity at human CCR4 expressed in CHO cell membranes by [35S]-GTPga... 24909677

Literature References

PubMed DOI Target Context # Activities
24909677 10.1016/j.bmc.2014.05.021 C-C chemokine receptor type 4 2
24909677 10.1016/j.bmc.2014.05.021 No relevant target 1

Data from ChEMBL 36 via Core Engine