Compound Detail
CHEMBL4065529
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NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL4065529 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VERSLSAMPJEQIQ-DPMMWBKBSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
487.4
MW (Da)
4.10
ALogP
5
HBA
3
HBD
118.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Complement factor D CHEMBL2176771 | IC50 | 7.3 | 6.6267 | 50.0 | 3 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Complement factor D | IC50 | = | 50.0 | nM | 7.3 | Inhibition of recombinant human complement factor D catalytic domain using Z-Lys... | 28621538 |
| Complement factor D | IC50 | = | 210.0 | nM | 6.68 | Inhibition of recombinant human complement factor D catalytic domain (G24 to A25... | 28621538 |
| Cytochrome P450 2C9 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of CYP2C9 (unknown origin) using diclofenac as substrate | 28621538 |
| Complement factor D | IC50 | = | 1250.0 | nM | 5.9 | 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 | 4 |
| 28621538 | 10.1021/acs.jmedchem.7b00425 | ADMET | 3 |
| 28621538 | 10.1021/acs.jmedchem.7b00425 | Plasma | 1 |
| 28621538 | 10.1021/acs.jmedchem.7b00425 | Cytochrome P450 2C9 | 1 |
| 28621538 | 10.1021/acs.jmedchem.7b00425 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine