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Compound Detail

CHEMBL4787045

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Cc1nc(CN2CCC[C@H]2c2ncccc2C)cc(N2CCC(N(C)C)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4787045
Phase Preclinical
Structure Type MOL
InChI Key BWQKYAVBAHLVDB-NRFANRHFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

394.6
MW (Da)
3.36
ALogP
6
HBA
0
HBD
48.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H34N6
MW 394.57
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.62

Activity Summary

IC50 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 4
CHEMBL2107
 IC50 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 4 IC50 = 13.0 nM 7.89 Antagonist activity at CXCR4 in human CD4-positive T cells assessed as inhibitio... 32768738

Literature References

PubMed DOI Target Context # Activities
32768738 10.1016/j.ejmech.2020.112537 C-X-C chemokine receptor type 4 1

Data from ChEMBL 36 via Core Engine