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Compound Detail

CHEMBL3827832

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CCCCCCCCNc1cc(=O)[nH]c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3827832
Phase Preclinical
Structure Type MOL
InChI Key PFSWASUQURIOOR-UHFFFAOYSA-N
1
Targets
16
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

239.3
MW (Da)
1.84
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H21N3O2
MW 239.32
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.37

Activity Summary

EC50 15 meas. best 7.78
Ki 1 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 84
CHEMBL3714079
 Ki 9.2 9.2 0.6 1
G-protein coupled receptor 84
CHEMBL3714079
 EC50 7.78 6.5767 16.7 15

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 84 Ki = 0.626 nM 9.2 Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell ... 31721581
G-protein coupled receptor 84 EC50 = 16.7 nM 7.78 Agonist activity at recombinant human GPR84 expressed in CHO cells co-expressing... 31721581
G-protein coupled receptor 84 EC50 = 17.0 nM 7.77 Agonist activity at human GPR84 expressed in recombinant CHO cells harboring bet... 38146625
G-protein coupled receptor 84 EC50 = 19.0 nM 7.72 Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as reduction ... 33267584
G-protein coupled receptor 84 EC50 = 105.0 nM 6.98 Agonist activity at recombinant human GPR84 expressed in HEK293 cells co-express... 31721581
G-protein coupled receptor 84 EC50 = 110.0 nM 6.96 Agonist activity at human GPR84 expressed in recombinant CHO cells harboring bet... 38146625
G-protein coupled receptor 84 EC50 = 114.0 nM 6.94 Agonist activity at recombinant human GPR84 expressed in CHO cells assessed as b... 31721581
G-protein coupled receptor 84 EC50 = 341.0 nM 6.47 Agonist activity at recombinant human GPR84 stably expressed in HEK293 cells co-... 31721581
G-protein coupled receptor 84 EC50 = 438.0 nM 6.36 Agonist activity at GPR84 (unknown origin) expressed in in HEK293 cells assessed... 27326330
G-protein coupled receptor 84 EC50 = 512.0 nM 6.29 Agonist activity at human GPR84 fused with bovine Galphai1 protein expressed in ... 27326330
G-protein coupled receptor 84 EC50 = 512.0 nM 6.29 Agonist activity at human GPR84 by [35S]GTPgammaS binding assay 28406627
G-protein coupled receptor 84 EC50 = 512.0 nM 6.29 Agonist activity at human Gi1alpha-coupled GPR84 expressed in baculovirus infect... 31721581
G-protein coupled receptor 84 EC50 = 653.0 nM 6.18 Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressin... 27326330
G-protein coupled receptor 84 EC50 = 1250.0 nM 5.9 Agonist activity at recombinant human GPR84 stably expressed in HEK293 cells co-... 31721581
G-protein coupled receptor 84 EC50 = 1750.0 nM 5.76 Agonist activity at recombinant human GPR84 expressed in HEK293 cells assessed a... 31721581
G-protein coupled receptor 84 EC50 = 11000.0 nM 4.96 Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as induction ... 33267584

Literature References

PubMed DOI Target Context # Activities
31721581 10.1021/acs.jmedchem.9b01339 G-protein coupled receptor 84 10
27326330 10.1021/acsmedchemlett.6b00025 G-protein coupled receptor 84 3
33267584 10.1021/acs.jmedchem.0c01378 G-protein coupled receptor 84 2
38146625 10.1021/acs.jmedchem.3c00951 G-protein coupled receptor 84 2
28406627 10.1021/acs.jmedchem.6b01593 G-protein coupled receptor 84 1
38946306 10.1021/acs.jmedchem.4c00359 G-protein coupled receptor 84 1

Data from ChEMBL 36 via Core Engine