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Compound Detail

CHEMBL123962

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N#Cc1cccc(NC(=O)Nc2cc3c(cc2CN2CCC(Cc4ccccc4)CC2)OCO3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL123962
Phase Preclinical
Structure Type MOL
InChI Key SUPPNJZTOAKITB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
5.39
ALogP
5
HBA
2
HBD
86.6
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28N4O3
MW 468.56
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.34

Activity Summary

IC50 1 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 3
CHEMBL3473
 IC50 6.62 6.62 237.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 3 IC50 = 237.0 nM 6.62 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