Compound Detail
CHEMBL4641109
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CO[C@H]1CCN(Cc2c(C3CC3)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL4641109 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKPFEBYAYLCXDR-RDPSFJRHSA-N |
2
Targets
3
Activities
1
Assay Types
5
PK Parameters
3
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
5.40
ALogP
3
HBA
2
HBD
65.6
PSA (Ų)
0.56
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Complement factor B CHEMBL5731 | IC50 | 7.75 | 7.185 | 18.0 | 2 |
| Complement factor B CHEMBL4630808 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4101.69 | ng.hr.mL-1 | Mus musculus |
| CL | 10.0 | mL.min-1.kg-1 | Mus musculus |
| F | 83.0 | % | Mus musculus |
| MRT | 2.4 | hr | Mus musculus |
| T1/2 | 5.6 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Complement factor B | IC50 | = | 18.0 | nM | 7.75 | Inhibition of human serine protease factor B by TR-FRET based competition bindin... | 32073845 |
| Complement factor B | IC50 | = | 120.0 | nM | 6.92 | Inhibition of serine protease factor B in 50% mouse serum assessed as reduction ... | 32073845 |
| Complement factor B | IC50 | = | 240.0 | nM | 6.62 | Inhibition of serine protease factor B in 50% human whole blood assessed as redu... | 32073845 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32073845 | 10.1021/acs.jmedchem.9b01870 | ADMET | 6 |
| 32073845 | 10.1021/acs.jmedchem.9b01870 | Complement factor B | 3 |
| 32073845 | 10.1021/acs.jmedchem.9b01870 | Mus musculus | 2 |
Data from ChEMBL 36 via Core Engine