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Compound Detail

CHEMBL200465

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O=C([C@H]1CCCN1)N1CCN(c2nccc(NCc3ccc(Cl)cc3Cl)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL200465
Phase Preclinical
Structure Type MOL
InChI Key KRHPKCNOPOMSIP-QGZVFWFLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

435.4
MW (Da)
2.80
ALogP
6
HBA
2
HBD
73.4
PSA (Ų)
0.75
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 C20H24Cl2N6O
MW 435.36
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.63

Activity Summary

IC50 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 4
CHEMBL2414
 IC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 4 IC50 = 60.0 nM 7.22 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