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Compound Detail

CHEMBL3715656

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O=c1nc(OCC2COCCO2)cc2n1CCc1cc(C#CCNc3ccccc3)ccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3715656
Phase Preclinical
Structure Type MOL
InChI Key YHSONAVIPVCZDX-UHFFFAOYSA-N
2
Targets
13
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
2.72
ALogP
7
HBA
1
HBD
74.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25N3O4
MW 443.50
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.72

Activity Summary

IC50 13 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 8.7 0.0 9
G-protein coupled receptor 84
CHEMBL4523386
 IC50 7.17 6.8525 68.0 4

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 (unknown origin) expressed in cell membranes i... -
G-protein coupled receptor 84 IC50 = 0.01 nM 11.0 Antagonist activity against GPR84 in human buffy coat neutrophils assessed as re... -
G-protein coupled receptor 84 IC50 = 0.9 nM 9.05 Antagonist activity at human Flag-tagged Gialpha-coupled GPR84 expressed in huma... 33267584
G-protein coupled receptor 84 IC50 = 4.8 nM 8.32 Antagonist activity at GPR84 in LPS-treated human THP-1 cell membrane assessed a... 33267584
G-protein coupled receptor 84 IC50 = 7.2 nM 8.14 Antagonist activity at human Flag-tagged Gialpha-coupled GPR84 expressed in huma... 33267584
G-protein coupled receptor 84 IC50 = 14.0 nM 7.85 Antagonist activity at GPR84 in LPS-treated human THP-1 cell membrane assessed a... 33267584
G-protein coupled receptor 84 IC50 = 21.0 nM 7.68 Antagonist activity at recombinant human N-terminal epitope tagged/eYFP-fused FL... 33267584
G-protein coupled receptor 84 IC50 = 22.0 nM 7.66 Antagonist activity at recombinant human N-terminal epitope tagged/eYFP-fused FL... 33267584
G-protein coupled receptor 84 IC50 = 25.0 nM 7.6 Antagonist activity at recombinant human N-terminal epitope tagged/eYFP-fused FL... 33267584
G-protein coupled receptor 84 IC50 = 68.0 nM 7.17 Antagonist activity at mouse Galphai2-coupled GPR84 expressed in human Flp-In-T-... 33267584
G-protein coupled receptor 84 IC50 = 126.0 nM 6.9 Antagonist activity at mouse Galphai2-coupled GPR84 expressed in human Flp-In-T-... 33267584
G-protein coupled receptor 84 IC50 = 145.0 nM 6.84 Antagonist activity at GPR84 in LPS-treated mouse RAW 264.7 cell membrane assess... 33267584
G-protein coupled receptor 84 IC50 = 316.0 nM 6.5 Antagonist activity at GPR84 in LPS-treated mouse RAW 264.7 cell membrane assess... 33267584

Literature References

PubMed DOI Target Context # Activities
33267584 10.1021/acs.jmedchem.0c01378 G-protein coupled receptor 84 11

Data from ChEMBL 36 via Core Engine