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Compound Detail

CHEMBL3262879

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O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)Cc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3262879
Phase Preclinical
Structure Type MOL
InChI Key WEMKDXBKPLKJDT-DHZHZOJOSA-N
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

413.3
MW (Da)
3.38
ALogP
2
HBA
0
HBD
40.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21BrN2O2
MW 413.32
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.71

Activity Summary

IC50 4 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 183
CHEMBL3259470
 IC50 7.68 7.68 20.9 2
G-protein coupled receptor 183
CHEMBL3259471
 IC50 7.54 7.54 28.8 2

Pharmacokinetic Data

Parameter Value Units Species
CL 107.0 mL.min-1.g-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 183 IC50 = 21.0 nM 7.68 Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells as... 24678947
G-protein coupled receptor 183 IC50 = 20.89 nM 7.68 Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells as... 24678947
G-protein coupled receptor 183 IC50 = 29.0 nM 7.54 Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells as... 24678947
G-protein coupled receptor 183 IC50 = 28.84 nM 7.54 Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells as... 24678947

Literature References

PubMed DOI Target Context # Activities
24678947 10.1021/jm4019355 G-protein coupled receptor 183 4
24678947 10.1021/jm4019355 Liver 1

Data from ChEMBL 36 via Core Engine