Compound Detail
CHEMBL5190385
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COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(Cl)cc3)o2)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL5190385 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPCOMZUFDSQYDC-LRDDRELGSA-N |
2
Targets
5
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
420.8
MW (Da)
3.37
ALogP
6
HBA
2
HBD
89.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.5
IC50 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| N-formyl peptide receptor 2 CHEMBL4227 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| N-formyl peptide receptor 2 CHEMBL4227 | EC50 | 7.5 | 7.5 | 32.0 | 2 |
| fMet-Leu-Phe receptor CHEMBL3359 | EC50 | 5.85 | 5.85 | 1400.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3534.72 | ng.hr.mL-1 | Mus musculus |
| Fu | 0.015 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| N-formyl peptide receptor 2 | IC50 | = | 28.0 | nM | 7.55 | Agonist activity at human FPR2 in human HL-60 cells assessed as inhibition of ch... | 35707160 |
| N-formyl peptide receptor 2 | EC50 | = | 32.0 | nM | 7.5 | Agonist activity at human FPR2 overexpressing CHO cells assessed as reduction in... | 35707160 |
| N-formyl peptide receptor 2 | EC50 | = | 32.0 | nM | 7.5 | Agonist activity at FPR2 (unknown origin) transfected in CHO cells by cAMP assay | 38199163 |
| fMet-Leu-Phe receptor | EC50 | = | 1400.0 | nM | 5.85 | Agonist activity at human FPR1 overexpressing CHO cells assessed as reduction in... | 35707160 |
| fMet-Leu-Phe receptor | EC50 | = | 1400.0 | nM | 5.85 | Agonist activity at FPR1 (unknown origin) transfected in CHO cells by cAMP assay | 38199163 |
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 |
| 38199163 | 10.1016/j.ejmech.2023.115989 | fMet-Leu-Phe receptor | 1 |
| 38199163 | 10.1016/j.ejmech.2023.115989 | N-formyl peptide receptor 2 | 1 |
| 38199163 | 10.1016/j.ejmech.2023.115989 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine