Compound Detail
CHEMBL4070311
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(C(F)(F)F)c2F)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL4070311 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUEKTSQDUDFOLZ-AFBMGJRZSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
489.4
MW (Da)
4.36
ALogP
4
HBA
3
HBD
109.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Complement factor D CHEMBL2176771 | IC50 | 7.64 | 6.935 | 23.0 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Complement factor D | IC50 | = | 23.0 | nM | 7.64 | Inhibition of recombinant human complement factor D catalytic domain using Z-Lys... | 28621538 |
| Cytochrome P450 2C9 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of CYP2C9 (unknown origin) using diclofenac as substrate | 28621538 |
| Complement factor D | IC50 | = | 587.0 | nM | 6.23 | 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 | ADMET | 3 |
| 28621538 | 10.1021/acs.jmedchem.7b00425 | Complement factor D | 2 |
| 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