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Compound Detail

CHEMBL486840

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COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL486840
Phase Preclinical
Structure Type MOL
InChI Key HGXZQFOHAJZQST-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

468.0
MW (Da)
5.11
ALogP
7
HBA
1
HBD
62.8
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30ClN5O2
MW 468.00
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.21

Activity Summary

IC50 7 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 4
CHEMBL2414
 IC50 7.62 7.196 24.0 5
C-C chemokine receptor type 4
CHEMBL5410
 IC50 6.89 6.89 130.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 42.2 mL.min-1.kg-1 Homo sapiens
CL 2532.0 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 4 IC50 = 24.0 nM 7.62 Antagonist activity at human CCR4 receptor by [35S]GTPgammaS binding assay 18694645
C-C chemokine receptor type 4 IC50 = 24.0 nM 7.62 Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells asse... 19081254
C-C chemokine receptor type 4 IC50 = 110.0 nM 6.96 Antagonist activity at human CCR4 receptor assessed as inhibition of CCL22-induc... 18694645
C-C chemokine receptor type 4 IC50 = 110.0 nM 6.96 Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells asse... 19081254
C-C chemokine receptor type 4 IC50 = 130.0 nM 6.89 Antagonist activity at mouse CCR4 receptor assessed as inhibition of CCL22-induc... 18694645
C-C chemokine receptor type 4 IC50 = 130.0 nM 6.89 Antagonist activity at mouse CCR4 receptor expressed in mouse B300-19 cells asse... 19081254
C-C chemokine receptor type 4 IC50 = 150.0 nM 6.82 Displacement of [121I]CCL22 from human CCR4 receptor by scintillation proximity ... 18694645

Literature References

PubMed DOI Target Context # Activities
18694645 10.1016/j.bmc.2008.07.062 C-C chemokine receptor type 4 4
19081254 10.1016/j.bmc.2008.11.020 C-C chemokine receptor type 4 3
19081254 10.1016/j.bmc.2008.11.020 Mus musculus 2
18694645 10.1016/j.bmc.2008.07.062 Liver microsomes 1
18694645 10.1016/j.bmc.2008.07.062 Mus musculus 1
19081254 10.1016/j.bmc.2008.11.020 Liver microsomes 1

Data from ChEMBL 36 via Core Engine