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Compound Detail

CHEMBL4095437

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CNC(=O)Cn1nc(OC)c2c(NS(=O)(=O)c3cccc(Cl)c3Cl)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4095437
Phase Preclinical
Structure Type MOL
InChI Key BUIXDIAOOAYQEM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

445.3
MW (Da)
1.69
ALogP
8
HBA
2
HBD
128.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14Cl2N6O4S
MW 445.29
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.92

Activity Summary

IC50 1 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 4
CHEMBL2414
 IC50 6.2 6.2 631.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 4 IC50 = 630.96 nM 6.2 Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell mem... 28801066

Literature References

PubMed DOI Target Context # Activities
28801066 10.1016/j.bmc.2017.07.052 No relevant target 2
28801066 10.1016/j.bmc.2017.07.052 C-C chemokine receptor type 4 1

Data from ChEMBL 36 via Core Engine