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Compound Detail

CHEMBL4088884

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Fc1cc(F)c2[nH]cc(Cc3c[nH]c4c(F)cc(F)cc34)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4088884
Phase Preclinical
Structure Type MOL
InChI Key VOZFGFKTXNHCLF-UHFFFAOYSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

318.3
MW (Da)
4.80
ALogP
0
HBA
2
HBD
31.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H10F4N2
MW 318.27
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -0.43

Activity Summary

EC50 12 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 84
CHEMBL3714079
 EC50 7.38 6.0433 41.3 9
G-protein coupled receptor 84
CHEMBL4523386
 EC50 6.75 6.2733 178.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 84 EC50 = 41.3 nM 7.38 Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as in... 28406627
G-protein coupled receptor 84 EC50 = 41.5 nM 7.38 Positive allosteric modulation of recombinant human GPR84 expressed in CHO cell ... 31721581
G-protein coupled receptor 84 EC50 = 115.0 nM 6.94 Agonist activity at GPR84 in LPS-treated human THP-1 cell membrane assessed as s... 33267584
G-protein coupled receptor 84 EC50 = 178.0 nM 6.75 Agonist activity at GPR84 in LPS-treated mouse RAW 264.7 cell membrane assessed ... 33267584
G-protein coupled receptor 84 EC50 = 295.0 nM 6.53 Agonist activity at mouse Galphai2-coupled GPR84 expressed in human Flp-In-T-REx... 33267584
G-protein coupled receptor 84 EC50 = 525.0 nM 6.28 Agonist activity at human Galphai2-coupled GPR84 expressed in human Flp-In-T-REx... 33267584
G-protein coupled receptor 84 EC50 = 2680.0 nM 5.57 Positive allosteric modulation of Gi coupled human GPR84 expressed in CHO cells ... 28406627
G-protein coupled receptor 84 EC50 = 2880.0 nM 5.54 Agonist activity at GPR84 in mouse bone-marrow-derived neutrophils assessed as s... 33267584
G-protein coupled receptor 84 EC50 = 3580.0 nM 5.45 Positive allosteric modulation of Gi coupled human GPR84 expressed in CHO cells ... 28406627
G-protein coupled receptor 84 EC50 = 5470.0 nM 5.26 Agonist activity at human GPR84 expressed in CHO cells assessed as beta-arrestin... 28406627
G-protein coupled receptor 84 EC50 = 6520.0 nM 5.19 Positive allosteric modulation of Gi coupled human GPR84 expressed in CHO cells ... 28406627
G-protein coupled receptor 84 EC50 = 11400.0 nM 4.94 Positive allosteric modulation of Gi coupled human GPR84 expressed in CHO cells ... 28406627

Literature References

PubMed DOI Target Context # Activities
28406627 10.1021/acs.jmedchem.6b01593 G-protein coupled receptor 84 11
33267584 10.1021/acs.jmedchem.0c01378 G-protein coupled receptor 84 5
28406627 10.1021/acs.jmedchem.6b01593 Free fatty acid receptor 4 2
31721581 10.1021/acs.jmedchem.9b01339 G-protein coupled receptor 84 2
28406627 10.1021/acs.jmedchem.6b01593 CHO 1
28406627 10.1021/acs.jmedchem.6b01593 Free fatty acid receptor 1 1
28406627 10.1021/acs.jmedchem.6b01593 G-protein coupled receptor 35 1
28406627 10.1021/acs.jmedchem.6b01593 Aryl hydrocarbon receptor 1
32902984 10.1021/acs.jmedchem.0c00272 G-protein coupled receptor 84 1

Data from ChEMBL 36 via Core Engine