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Compound Detail

CHEMBL3718280

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O=c1nc(OCC2COCCO2)cc2n1CCc1cc(-c3ccc4[nH]ccc4c3)ccc1-2

Basic Information

ChEMBL ID CHEMBL3718280
Phase Preclinical
Structure Type MOL
InChI Key NFUONRNKWZXWKG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
3.41
ALogP
6
HBA
1
HBD
78.4
PSA (Ų)
0.54
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 C25H23N3O4
MW 429.48
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.47

Activity Summary

IC50 1 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 84
CHEMBL3714079
IC50 11.0 11.0 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 84 IC50 = 0.01 nM 11.0 Antagonist activity against GPR84 in human buffy coat neutrophils assessed as re... -

Data from ChEMBL 36 via Core Engine