Compound Detail
CHEMBL1170042
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CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1170042 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | SPSBJUMKERTDIE-OVELHQAISA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
715.9
MW (Da)
-0.05
ALogP
8
HBA
9
HBD
261.9
PSA (Ų)
0.05
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.02
IC50 2 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C3a anaphylatoxin chemotactic receptor CHEMBL4761 | IC50 | 9.74 | 8.19 | 0.2 | 2 |
| C3a anaphylatoxin chemotactic receptor CHEMBL4761 | EC50 | 6.02 | 6.01 | 950.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C3a anaphylatoxin chemotactic receptor | IC50 | = | 0.18 | nM | 9.74 | Displacement of [125I-C3a] from C3a receptor in human PBMC by scintillation coun... | 20527893 |
| C3a anaphylatoxin chemotactic receptor | IC50 | = | 229.09 | nM | 6.64 | Displacement of [125I-C3a] from C3a receptor in human PBMC by scintillation coun... | 20527893 |
| C3a anaphylatoxin chemotactic receptor | EC50 | = | 950.0 | nM | 6.02 | Agonist activity at human C3a receptor in human U937 cells assessed as induction... | 20527893 |
| C3a anaphylatoxin chemotactic receptor | EC50 | = | 1000.0 | nM | 6.0 | Agonist activity at human C3a receptor in human U937 cells assessed as induction... | 20527893 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20527893 | 10.1021/jm1003705 | C3a anaphylatoxin chemotactic receptor | 4 |
| 20527893 | 10.1021/jm1003705 | C5a anaphylatoxin chemotactic receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine