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Compound Detail

CHEMBL4168957

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O=C(NCc1ccc(CNS(=O)(=O)c2ccccc2)cc1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4168957
Phase Preclinical
Structure Type MOL
InChI Key APJKDAGVZIBXGG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
3.23
ALogP
3
HBA
2
HBD
75.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19FN2O3S
MW 398.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.64

Activity Summary

EC50 1 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 4
CHEMBL2107
 EC50 8.68 8.68 2.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 4 EC50 = 2.1 nM 8.68 Antagonist activity at CXCR4 (unknown origin) expressed in human HEK293T cells a... 38879970

Literature References

PubMed DOI Target Context # Activities
28521261 10.1016/j.ejmech.2017.05.030 C-X-C chemokine receptor type 4 2
28521261 10.1016/j.ejmech.2017.05.030 Mus musculus 1
38879970 10.1016/j.ejmech.2024.116594 C-X-C chemokine receptor type 4 1

Data from ChEMBL 36 via Core Engine