Compound Detail
CHEMBL266196
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Basic Information
| ChEMBL ID | CHEMBL266196 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IECQKBVHIONTKP-VWLOTQADSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
3.59
ALogP
4
HBA
2
HBD
92.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 7.74 | 7.5933 | 18.3 | 3 |
| Serine protease 1 CHEMBL3769 | Ki | 4.87 | 4.87 | 13600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 18.3 | nM | 7.74 | Binding affinity towards human thrombin | 9873581 |
| Prothrombin | Ki | = | 18.3 | nM | 7.74 | Binding affinity against human thrombin | 11909707 |
| Prothrombin | Ki | = | 50.0 | nM | 7.3 | Inhibition constant was evaluated for inhibitory activity against the blood coag... | 9871532 |
| Serine protease 1 | Ki | = | 13600.0 | nM | 4.87 | Binding affinity towards bovine trypsin was evaluated in vitro | 9873581 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873581 | 10.1016/s0960-894x(98)00456-9 | Prothrombin | 1 |
| 9873581 | 10.1016/s0960-894x(98)00456-9 | Serine protease 1 | 1 |
| 9873581 | 10.1016/s0960-894x(98)00456-9 | Rattus norvegicus | 1 |
| 9873581 | 10.1016/s0960-894x(98)00456-9 | ADMET | 1 |
| 9871532 | 10.1016/s0960-894x(98)00114-0 | Prothrombin | 1 |
| 11909707 | 10.1016/s0960-894x(02)00093-8 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine