Compound Detail
CHEMBL24097
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Basic Information
| ChEMBL ID | CHEMBL24097 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPTWCWHNLVMCRW-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
383.5
MW (Da)
3.68
ALogP
5
HBA
2
HBD
80.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 7.64 | 7.6267 | 23.0 | 3 |
| Unchecked CHEMBL612545 | Ki | 7.64 | 7.64 | 23.0 | 1 |
| Prothrombin CHEMBL4471 | Ki | 4.64 | 4.64 | 23000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 23.0 | nM | 7.64 | Inhibitory activity against thrombin | 9873400 |
| Unchecked | Ki | = | 23.0 | nM | 7.64 | Inhibitory activity against thrombin | 15857136 |
| Prothrombin | Ki | = | 23.0 | nM | 7.64 | Inhibition of human thrombin | 29072911 |
| Prothrombin | Ki | = | 25.0 | nM | 7.6 | Binding affinity towards human thrombin. | 12672230 |
| Prothrombin | Ki | = | 23000.0 | nM | 4.64 | Binding affinity against bovine Thrombin | 12036355 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873400 | 10.1016/s0960-894x(98)00269-8 | Prothrombin | 1 |
| 9873400 | 10.1016/s0960-894x(98)00269-8 | Unchecked | 1 |
| 9873400 | 10.1016/s0960-894x(98)00269-8 | ADMET | 1 |
| 9873400 | 10.1016/s0960-894x(98)00269-8 | No relevant target | 1 |
| 12672230 | 10.1021/jm021028j | Prothrombin | 1 |
| 12036355 | 10.1021/jm0200299 | Prothrombin | 1 |
| 15857136 | 10.1021/jm049066l | Unchecked | 1 |
| 29072911 | 10.1021/acs.jmedchem.7b00772 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine