Compound Detail
CHEMBL229005
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N=C(N)NCCC[C@@H](NC(=O)c1ccc(C(c2cccc(F)c2)c2cccc(F)c2)o1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL229005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJWWLNLMUDKISN-GOSISDBHSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
470.5
MW (Da)
3.18
ALogP
4
HBA
5
HBD
141.4
PSA (Ų)
0.18
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.9
IC50 1 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C3a anaphylatoxin chemotactic receptor CHEMBL4761 | IC50 | 7.5 | 7.5 | 31.6 | 1 |
| C3a anaphylatoxin chemotactic receptor CHEMBL4761 | EC50 | 5.9 | 5.9 | 1258.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C3a anaphylatoxin chemotactic receptor | IC50 | = | 31.62 | nM | 7.5 | Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay | 17467987 |
| C3a anaphylatoxin chemotactic receptor | EC50 | = | 1258.93 | nM | 5.9 | Antagonist activity at C3aR | 17467987 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17467987 | 10.1016/j.bmcl.2007.04.022 | C3a anaphylatoxin chemotactic receptor | 2 |
Data from ChEMBL 36 via Core Engine