Compound Detail
CHEMBL3901198
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
Basic Information
| ChEMBL ID | CHEMBL3901198 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCSYIGQLBKEYFG-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
440.6
MW (Da)
5.08
ALogP
8
HBA
2
HBD
93.5
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.16
IC50 1 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Complement C1s subcomponent CHEMBL3913 | Ki | 7.16 | 7.16 | 70.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| Complement factor D CHEMBL2176771 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| Complement factor D CHEMBL2176771 | Ki | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Complement C1s subcomponent | Ki | = | 70.0 | nM | 7.16 | Binding affinity to human C1S assessed as inhibition constant | 37120845 |
| Trypsin | Ki | = | 180.0 | nM | 6.75 | Binding affinity to trypsin (unknown origin) assessed as inhibition constant | 37120845 |
| Complement factor D | IC50 | = | 3700.0 | nM | 5.43 | Binding affinity to complement factor D (unknown origin) | 27994744 |
| Complement factor D | Ki | = | 3700.0 | nM | 5.43 | Binding affinity to factor D (unknown origin) assessed as inhibition constant | 37120845 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27994744 | 10.1021/acsmedchemlett.6b00299 | Complement factor D | 1 |
| 37120845 | 10.1021/acs.jmedchem.3c00348 | Complement C1s subcomponent | 1 |
| 37120845 | 10.1021/acs.jmedchem.3c00348 | Complement C1r subcomponent | 1 |
| 37120845 | 10.1021/acs.jmedchem.3c00348 | Complement factor D | 1 |
| 37120845 | 10.1021/acs.jmedchem.3c00348 | Prothrombin | 1 |
| 37120845 | 10.1021/acs.jmedchem.3c00348 | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine