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Compound Detail

CHEMBL4167445

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O=S(=O)(Nc1ncc(Cl)nc1OCc1cccnc1)c1cccc(Cl)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4167445
Phase Preclinical
Structure Type MOL
InChI Key HGBIIVXXEICSKN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

445.7
MW (Da)
4.21
ALogP
6
HBA
1
HBD
94.1
PSA (Ų)
0.61
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 C16H11Cl3N4O3S
MW 445.71
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.76

Activity Summary

IC50 1 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 4
CHEMBL2414
 IC50 9.2 9.2 0.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 4 IC50 = 0.631 nM 9.2 Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed... 28947948

Literature References

PubMed DOI Target Context # Activities
28947948 10.1021/acsmedchemlett.7b00315 ADMET 1
28947948 10.1021/acsmedchemlett.7b00315 C-C chemokine receptor type 4 1

Data from ChEMBL 36 via Core Engine