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Compound Detail

CHEMBL339884

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O=C(Nc1ccccc1)Nc1cccc(C(=O)O)c1CN1CCC(Cc2ccc(F)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL339884
Phase Preclinical
Structure Type MOL
InChI Key CSDXAAUGKFBZOA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
5.62
ALogP
3
HBA
3
HBD
81.7
PSA (Ų)
0.43
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 C27H28FN3O3
MW 461.54
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.18

Activity Summary

IC50 1 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 3
CHEMBL3473
 IC50 7.77 7.77 17.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 3 IC50 = 17.0 nM 7.77 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