Compound Detail
CHEMBL3719092
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Basic Information
| ChEMBL ID | CHEMBL3719092 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRBAWVGZNJIROV-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
378.4
MW (Da)
2.02
ALogP
6
HBA
0
HBD
62.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 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 | 9.7533 | 0.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 10246.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 161.67 | mL.min-1.kg-1 | Mus musculus |
| CL | 36.67 | mL.min-1.kg-1 | Homo sapiens |
| CL | 23.33 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 6402.77 | nM | Rattus norvegicus |
| Tmax | 1.7 | hr | Rattus norvegicus |
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... | - |
| Unchecked | IC50 | = | 17.0 | nM | 7.77 | Inhibition of embelin-induced migration of human neutrophils preincubated for 30... | 32902984 |
| G-protein coupled receptor 84 | IC50 | = | 55.0 | nM | 7.26 | Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T c... | 32902984 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32902984 | 10.1021/acs.jmedchem.0c00272 | ADMET | 6 |
| 32902984 | 10.1021/acs.jmedchem.0c00272 | G-protein coupled receptor 84 | 1 |
| 32902984 | 10.1021/acs.jmedchem.0c00272 | 3',5'-cyclic-AMP phosphodiesterase 4A | 1 |
| 32902984 | 10.1021/acs.jmedchem.0c00272 | Unchecked | 1 |
| 32902984 | 10.1021/acs.jmedchem.0c00272 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine