Compound Detail
CHEMBL344825
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N=C(N)NCCCSC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
Basic Information
| ChEMBL ID | CHEMBL344825 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJINPSNJOIYPJJ-ICSRJNTNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
493.7
MW (Da)
1.08
ALogP
6
HBA
5
HBD
148.6
PSA (Ų)
0.18
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 7400.0 | nM | 5.13 | In vitro inhibition of human thrombin catalytic activity after 3 min pre incubat... | 11738569 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11738569 | 10.1016/s0960-894x(01)00664-3 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine