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Compound Detail

CHEMBL3310829

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COc1cc2c(cc1NS(=O)(=O)c1cccc(Cl)c1Cl)n(C)c(=O)n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3310829
Phase Preclinical
Structure Type MOL
InChI Key RTAFOJSIAMCXTI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.3
MW (Da)
2.99
ALogP
6
HBA
1
HBD
82.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15Cl2N3O4S
MW 416.29
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.69

Activity Summary

IC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 4
CHEMBL2414
 IC50 5.7 5.7 1995.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 4 IC50 = 1995.26 nM 5.7 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 2

Data from ChEMBL 36 via Core Engine