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Compound Detail

CHEMBL200966

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CC(C)[C@@H](CNc1nccc(OCc2ccc(Cl)cc2Cl)n1)NC(=O)C1CCCN(C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL200966
Phase Preclinical
Structure Type MOL
InChI Key NWOFAIGNVNRPDV-OTOKDRCRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

480.4
MW (Da)
4.26
ALogP
6
HBA
2
HBD
79.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31Cl2N5O2
MW 480.44
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.44

Activity Summary

IC50 1 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 4
CHEMBL2414
 IC50 5.25 5.25 5600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 4 IC50 = 5600.0 nM 5.25 Displacement of [125I]TARC from human CCR4 receptor transfected in HEK293 cells 16236499

Literature References

PubMed DOI Target Context # Activities
16236499 10.1016/j.bmcl.2005.09.022 C-C chemokine receptor type 4 1

Data from ChEMBL 36 via Core Engine