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Compound Detail

CHEMBL4565496

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CN(C)S(=O)(=O)c1cccc(CNC(=O)c2cccc3c2cnn3-c2ccc(F)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4565496
Phase Preclinical
Structure Type MOL
InChI Key MLVWIMWCBNNHLK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
3.34
ALogP
5
HBA
1
HBD
84.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21FN4O3S
MW 452.51
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -2.22

Activity Summary

IC50 1 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 1
CHEMBL2413
 IC50 7.36 7.36 44.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 1 IC50 = 44.0 nM 7.36 Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adhere... 30595446

Literature References

PubMed DOI Target Context # Activities
30595446 10.1016/j.bmcl.2018.12.024 C-C chemokine receptor type 1 1
30595446 10.1016/j.bmcl.2018.12.024 No relevant target 1

Data from ChEMBL 36 via Core Engine