Compound Detail
CHEMBL4159569
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COc1ccc(NC(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)NCC2(c3ccc(F)c(Cl)c3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4159569 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGGVKMKGFJGDRC-VWLOTQADSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
521.0
MW (Da)
4.94
ALogP
4
HBA
3
HBD
103.2
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| N-formyl peptide receptor 2 CHEMBL4227 | EC50 | 6.48 | 5.975 | 330.0 | 2 |
| fMet-Leu-Phe receptor CHEMBL3359 | EC50 | 6.35 | 6.35 | 450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| N-formyl peptide receptor 2 | EC50 | = | 330.0 | nM | 6.48 | Agonist activity at FPR2 in human neutrophils assessed as induction of calcium m... | 29102463 |
| fMet-Leu-Phe receptor | EC50 | = | 450.0 | nM | 6.35 | Agonist activity at human FPR1 expressed in human HL60 cells assessed as inducti... | 29102463 |
| N-formyl peptide receptor 2 | EC50 | = | 3400.0 | nM | 5.47 | Agonist activity at human FPR2 expressed in human HL60 cells assessed as inducti... | 29102463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29102463 | 10.1016/j.ejmech.2017.09.023 | N-formyl peptide receptor 2 | 4 |
| 29102463 | 10.1016/j.ejmech.2017.09.023 | fMet-Leu-Phe receptor | 2 |
| 29102463 | 10.1016/j.ejmech.2017.09.023 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine