Compound Detail
CHEMBL4081888
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CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL4081888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UOSLBPLDOIRCLP-XYPHTWIQSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
482.3
MW (Da)
3.02
ALogP
6
HBA
1
HBD
97.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Complement factor D CHEMBL2176771 | IC50 | 7.82 | 7.64 | 15.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Complement factor D | IC50 | = | 15.0 | nM | 7.82 | Inhibition of recombinant human complement factor D catalytic domain using Z-Lys... | 28621538 |
| Complement factor D | IC50 | = | 35.0 | nM | 7.46 | Inhibition of complement factor D in human whole blood assessed as decrease in z... | 28621538 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28621538 | 10.1021/acs.jmedchem.7b00425 | Complement factor D | 2 |
| 28621538 | 10.1021/acs.jmedchem.7b00425 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine