Compound Detail
CHEMBL5220885
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CN1CCC(N(C)C(=O)Nc2ccc3c(c2)c(C(N)=O)nn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL5220885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOERATAUJMEIFL-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
8
PK Parameters
3
Publications
0
Known Names
Molecular Properties
627.1
MW (Da)
2.79
ALogP
7
HBA
3
HBD
145.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.52
Ki 1 meas. best 7.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Complement factor D CHEMBL2176771 | Ki | 7.73 | 7.73 | 18.5 | 1 |
| Erythrocyte CHEMBL4296518 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Complement factor D CHEMBL2176771 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3126.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 209.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 13.5 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 180.19 | nM | Rattus norvegicus |
| F | 1.7 | % | Rattus norvegicus |
| T1/2 | 0.41 | hr | Rattus norvegicus |
| T1/2 | 1.15 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Complement factor D | Ki | = | 18.5 | nM | 7.73 | Inhibition of human complement factor D using Z-L-Lys-SBzl hydrochloride as subs... | 36272185 |
| Erythrocyte | IC50 | = | 30.0 | nM | 7.52 | Hemolytic activity against rabbit erythrocytes incubated for 30 mins in presence... | 36272185 |
| Complement factor D | IC50 | = | 37.0 | nM | 7.43 | Inhibition of human complement factor D using Z-L-Lys-SBzl hydrochloride as subs... | 36272185 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36272185 | 10.1016/j.bmc.2022.117034 | ADMET | 12 |
| 36272185 | 10.1016/j.bmc.2022.117034 | Complement factor D | 2 |
| 36272185 | 10.1016/j.bmc.2022.117034 | Erythrocyte | 1 |
Data from ChEMBL 36 via Core Engine