Compound Detail
CHEMBL5191583
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COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2cc(-c3ccc(Cl)cc3)on2)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL5191583 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSRNQXXNCQBFOK-DJJJIMSYSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
419.8
MW (Da)
3.98
ALogP
5
HBA
2
HBD
76.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.0
IC50 1 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| N-formyl peptide receptor 2 CHEMBL4227 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| N-formyl peptide receptor 2 CHEMBL4227 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| fMet-Leu-Phe receptor CHEMBL3359 | EC50 | 6.33 | 6.33 | 470.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6297.3 | ng.hr.mL-1 | Mus musculus |
| Fu | 0.005 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| N-formyl peptide receptor 2 | EC50 | = | 10.0 | nM | 8.0 | Agonist activity at human FPR2 overexpressing CHO cells assessed as reduction in... | 35707160 |
| N-formyl peptide receptor 2 | IC50 | = | 19.0 | nM | 7.72 | Agonist activity at human FPR2 in human HL-60 cells assessed as inhibition of ch... | 35707160 |
| fMet-Leu-Phe receptor | EC50 | = | 470.0 | nM | 6.33 | Agonist activity at human FPR1 overexpressing CHO cells assessed as reduction in... | 35707160 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35707160 | 10.1021/acsmedchemlett.2c00079 | ADMET | 3 |
| 35707160 | 10.1021/acsmedchemlett.2c00079 | N-formyl peptide receptor 2 | 2 |
| 35707160 | 10.1021/acsmedchemlett.2c00079 | fMet-Leu-Phe receptor | 1 |
| 35707160 | 10.1021/acsmedchemlett.2c00079 | Peritoneal macrophage | 1 |
Data from ChEMBL 36 via Core Engine