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Compound Detail

CHEMBL487635

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COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(NC3CCCCCC3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL487635
Phase Preclinical
Structure Type MOL
InChI Key YBDCCURZNSZBBO-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

453.6
MW (Da)
4.85
ALogP
7
HBA
1
HBD
62.8
PSA (Ų)
0.63
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 C26H39N5O2
MW 453.63
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.94

Activity Summary

IC50 9 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 4
CHEMBL2414
 IC50 7.72 7.2686 19.0 7
C-C chemokine receptor type 4
CHEMBL5410
 IC50 6.89 6.89 130.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 110.0 mL.min-1.kg-1 Homo sapiens
CL 6600.0 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 = 19.0 nM 7.72 Antagonist activity at human CCR4 receptor by [35S]GTPgammaS binding assay 18694645
C-C chemokine receptor type 4 IC50 = 19.0 nM 7.72 Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells asse... 19081254
C-C chemokine receptor type 4 IC50 = 19.0 nM 7.72 Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [... 18539035
C-C chemokine receptor type 4 IC50 = 70.0 nM 7.16 Displacement of [121I]CCL22 from human CCR4 receptor by scintillation proximity ... 18694645
C-C chemokine receptor type 4 IC50 = 70.0 nM 7.16 Displacement of [125I]CCl22 from human CCR4 receptor expressed in mouse B300-19 ... 18539035
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 = 200.0 nM 6.7 Antagonist activity at human CCR4 receptor assessed as inhibition of CCL22-induc... 18694645
C-C chemokine receptor type 4 IC50 = 200.0 nM 6.7 Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells asse... 19081254

Literature References

PubMed DOI Target Context # Activities
18539035 10.1016/j.bmc.2008.05.036 C-C chemokine receptor type 4 6
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
19081254 10.1016/j.bmc.2008.11.020 Liver microsomes 1
18539035 10.1016/j.bmc.2008.05.036 ADMET 1

Data from ChEMBL 36 via Core Engine