Compound Detail
CHEMBL4172968
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N#Cc1ccc(C[C@H](NC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)NCC2(c3ccccc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4172968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FALNSHPCCKELHZ-DEOSSOPVSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
483.5
MW (Da)
4.05
ALogP
5
HBA
3
HBD
137.2
PSA (Ų)
0.31
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| N-formyl peptide receptor 2 CHEMBL4227 | EC50 | 6.2 | 5.9 | 630.0 | 2 |
| fMet-Leu-Phe receptor CHEMBL3359 | EC50 | 5.55 | 5.55 | 2800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.78 | mL.min-1.g-1 | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| N-formyl peptide receptor 2 | EC50 | = | 630.0 | nM | 6.2 | Agonist activity at human FPR2 expressed in human HL60 cells assessed as inducti... | 29102463 |
| N-formyl peptide receptor 2 | EC50 | = | 2500.0 | nM | 5.6 | Agonist activity at FPR2 in human neutrophils assessed as induction of calcium m... | 29102463 |
| fMet-Leu-Phe receptor | EC50 | = | 2800.0 | nM | 5.55 | Agonist activity at human FPR1 expressed in human HL60 cells assessed as inducti... | 29102463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29102463 | 10.1016/j.ejmech.2017.09.023 | Microglia | 18 |
| 29102463 | 10.1016/j.ejmech.2017.09.023 | N-formyl peptide receptor 2 | 4 |
| 29102463 | 10.1016/j.ejmech.2017.09.023 | ADMET | 3 |
| 29102463 | 10.1016/j.ejmech.2017.09.023 | Unchecked | 3 |
| 29102463 | 10.1016/j.ejmech.2017.09.023 | fMet-Leu-Phe receptor | 2 |
Data from ChEMBL 36 via Core Engine