Compound Detail
CHEMBL1871173
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Basic Information
| ChEMBL ID | CHEMBL1871173 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUJCFONZTYFDMR-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
10
PK Parameters
10
Publications
0
Known Names
Molecular Properties
363.4
MW (Da)
3.10
ALogP
6
HBA
1
HBD
65.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4A CHEMBL254 | IC50 | 6.26 | 6.26 | 553.0 | 1 |
| G-protein coupled receptor 84 CHEMBL3714079 | IC50 | 6.13 | 6.13 | 735.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2588.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 173.33 | mL.min-1.kg-1 | Mus musculus |
| CL | 31.67 | mL.min-1.kg-1 | Homo sapiens |
| CL | 176.67 | mL.min-1.kg-1 | Mus musculus |
| CL | 16.67 | mL.min-1.kg-1 | Homo sapiens |
| CL | 17.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 21.6 | % | Rattus norvegicus |
| Cmax | 3491.83 | nM | Rattus norvegicus |
| F | 50.0 | % | Rattus norvegicus |
| T1/2 | 0.89 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4A | IC50 | = | 553.0 | nM | 6.26 | Inhibition of recombinant human PDE4A overexpressed in HEK293 cells assessed as ... | 32902984 |
| G-protein coupled receptor 84 | IC50 | = | 735.0 | nM | 6.13 | Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T c... | 32902984 |
| G-protein coupled receptor 84 | IC50 | = | 735.0 | nM | 6.13 | Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galph... | 37683364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32902984 | 10.1021/acs.jmedchem.0c00272 | ADMET | 13 |
| 32902984 | 10.1021/acs.jmedchem.0c00272 | No relevant target | 2 |
| 32902984 | 10.1021/acs.jmedchem.0c00272 | Cytochrome P450 3A4 | 2 |
| 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 | Cytochrome P450 1A2 | 1 |
| 32902984 | 10.1021/acs.jmedchem.0c00272 | Cytochrome P450 2C19 | 1 |
| 32902984 | 10.1021/acs.jmedchem.0c00272 | Cytochrome P450 2C9 | 1 |
| 32902984 | 10.1021/acs.jmedchem.0c00272 | Cytochrome P450 2D6 | 1 |
| 37683364 | 10.1016/j.ejmech.2023.115762 | G-protein coupled receptor 84 | 1 |
Data from ChEMBL 36 via Core Engine