Compound Detail
CHEMBL321130
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 | CHEMBL321130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJHLRGCXPGIPCB-MOPGFXCFSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
385.9
MW (Da)
2.52
ALogP
3
HBA
2
HBD
75.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.6
Kd 2 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 6.6 | 6.6 | 250.0 | 2 |
| Unchecked CHEMBL612545 | Kd | 6.5 | 6.5 | 320.0 | 1 |
| Prothrombin CHEMBL204 | Kd | 6.23 | 6.23 | 590.0 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 4.05 | 4.05 | 89000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 250.0 | nM | 6.6 | Inhibitory potency against human thrombin | 15163182 |
| Prothrombin | Ki | = | 250.0 | nM | 6.6 | Inhibitory constant evaluated against thrombin (Factor IIa) | 14505652 |
| Unchecked | Kd | = | 320.0 | nM | 6.5 | Binding affinity to human thrombin Ala190Ser mutant | 33471524 |
| Prothrombin | Kd | = | 590.0 | nM | 6.23 | Binding affinity to human thrombin | 33471524 |
| Serine protease 1 | Ki | = | 89000.0 | nM | 4.05 | Inhibitory constant evaluated against trypsin | 14505652 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14505652 | 10.1016/s0960-894x(03)00732-7 | Serine protease 1 | 2 |
| 15163182 | 10.1021/jm030303e | Prothrombin | 1 |
| 14505652 | 10.1016/s0960-894x(03)00732-7 | Prothrombin | 1 |
| 14505652 | 10.1016/s0960-894x(03)00732-7 | Homo sapiens | 1 |
| 33471524 | 10.1021/acs.jmedchem.0c01809 | Prothrombin | 1 |
| 33471524 | 10.1021/acs.jmedchem.0c01809 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine