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Compound Detail

CHEMBL123580

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COc1cccc(NC(=O)Nc2cc3c(cc2CN2CCC(Cc4ccc(F)cc4)CC2)OCO3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL123580
Phase Preclinical
Structure Type MOL
InChI Key HWJJZMUNJJXTRC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

491.6
MW (Da)
5.66
ALogP
5
HBA
2
HBD
72.1
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30FN3O4
MW 491.56
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.27

Activity Summary

IC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 3
CHEMBL3473
 IC50 6.85 6.85 141.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 3 IC50 = 141.0 nM 6.85 Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) e... 12166951

Literature References

PubMed DOI Target Context # Activities
12166951 10.1021/jm0201767 C-C chemokine receptor type 3 1

Data from ChEMBL 36 via Core Engine