Compound Detail
CHEMBL3341972
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Basic Information
| ChEMBL ID | CHEMBL3341972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDSPQHGHALVRAI-AWEZNQCLSA-N |
1
Targets
3
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
377.9
MW (Da)
5.64
ALogP
3
HBA
1
HBD
59.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxoeicosanoid receptor 1 CHEMBL1628461 | IC50 | 8.22 | 8.22 | 6.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 37791.0 | ng.hr.mL-1 | Macaca fascicularis |
| Cmax | 36000.0 | nM | Macaca fascicularis |
| T1/2 | 1.6 | hr | Macaca fascicularis |
| Tmax | 1.0 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxoeicosanoid receptor 1 | IC50 | = | 6.0 | nM | 8.22 | Antagonist activity at OXE receptor in human neutrophils assessed as inhibition ... | 25050171 |
| Oxoeicosanoid receptor 1 | IC50 | = | 6.0 | nM | 8.22 | Antagonist activity at OXE receptor in human neutrophils assessed as inhibition ... | 28943042 |
| Oxoeicosanoid receptor 1 | IC50 | = | 6.0 | nM | 8.22 | Antagonist activity at OXE receptor in human neutrophils assessed as inhibition ... | 29972644 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29972644 | 10.1021/acs.jmedchem.8b00154 | Cynomolgus monkey | 4 |
| 29972644 | 10.1021/acs.jmedchem.8b00154 | ADMET | 2 |
| 25050171 | 10.1021/ml500161v | Oxoeicosanoid receptor 1 | 1 |
| 28943042 | 10.1016/j.bmcl.2017.08.034 | Oxoeicosanoid receptor 1 | 1 |
| 29972644 | 10.1021/acs.jmedchem.8b00154 | Oxoeicosanoid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine