Compound Detail
CHEMBL4455385
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N=C(N)NCCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccc3ccccc3c2)s1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4455385 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXMSVHMQMVYHIZ-XADRRFQNSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
4.53
ALogP
4
HBA
5
HBD
128.3
PSA (Ų)
0.12
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C3a anaphylatoxin chemotactic receptor CHEMBL4761 | IC50 | 7.05 | 7.025 | 90.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C3a anaphylatoxin chemotactic receptor | IC50 | = | 90.0 | nM | 7.05 | Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of... | 31910011 |
| C3a anaphylatoxin chemotactic receptor | IC50 | = | 100.0 | nM | 7.0 | Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of... | 31910011 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31910011 | 10.1021/acs.jmedchem.9b00927 | C3a anaphylatoxin chemotactic receptor | 4 |
Data from ChEMBL 36 via Core Engine