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Compound Detail

CHEMBL4777386

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Cc1nc(CN2CCC[C@H]2c2ncccc2C)c(C#N)c(N2CCN(C)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4777386
Phase Preclinical
Structure Type MOL
InChI Key CFMSLWSGIBOXIG-FQEVSTJZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
2.45
ALogP
7
HBA
0
HBD
72.2
PSA (Ų)
0.79
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 C22H29N7
MW 391.52
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.42

Activity Summary

IC50 1 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 4
CHEMBL2107
 IC50 8.74 8.74 1.8 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 = 1.8 nM 8.74 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