Compound Detail
CHEMBL2064021
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CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2064021 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | OZUQHTMRVZXVHF-AXNMYIDPSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
1943.3
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.09
IC50 1 meas. best 7.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C3a anaphylatoxin chemotactic receptor CHEMBL4761 | IC50 | 7.91 | 7.91 | 12.3 | 1 |
| C3a anaphylatoxin chemotactic receptor CHEMBL4761 | EC50 | 7.09 | 7.09 | 81.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C3a anaphylatoxin chemotactic receptor | IC50 | = | 12.3 | nM | 7.91 | Antagonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as... | 22500977 |
| C3a anaphylatoxin chemotactic receptor | EC50 | = | 81.28 | nM | 7.09 | Agonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as be... | 22500977 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22500977 | 10.1021/jm201609k | C3a anaphylatoxin chemotactic receptor | 6 |
| 22500977 | 10.1021/jm201609k | C5a anaphylatoxin chemotactic receptor 1 | 2 |
Data from ChEMBL 36 via Core Engine