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Compound Detail

CHEMBL4795444

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Cc1ccc([C@@H]2CCCN2Cc2cc(N3CCN(C)CC3)nc(C)n2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4795444
Phase Preclinical
Structure Type MOL
InChI Key YSIJBVOXDOUPSR-FQEVSTJZSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
2.58
ALogP
6
HBA
0
HBD
48.4
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30N6
MW 366.51
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.71

Activity Summary

IC50 2 meas. best 8.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 4
CHEMBL2107
 IC50 8.31 7.435 4.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 4 IC50 = 4.9 nM 8.31 Antagonist activity at CXCR4 in human CD4-positive T cells assessed as inhibitio... 32768738
C-X-C chemokine receptor type 4 IC50 = 278.0 nM 6.56 Inhibition of APC-conjugated anti-human CXCR4 clone 12G5 binding to CXCR4 in hum... 32768738

Literature References

PubMed DOI Target Context # Activities
32768738 10.1016/j.ejmech.2020.112537 C-X-C chemokine receptor type 4 2

Data from ChEMBL 36 via Core Engine