Compound Detail
CHEMBL283717
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N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@@](N)(Cc3ccccc3)C(=O)N21)C(=O)c1nc2ccccc2s1
Basic Information
| ChEMBL ID | CHEMBL283717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBIFEKMGESFACJ-LIWGRTDTSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
561.7
MW (Da)
2.32
ALogP
7
HBA
5
HBD
167.3
PSA (Ų)
0.11
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.19 | 9.13 | 0.7 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 2.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.65 | nM | 9.19 | Binding affinity towards thrombin was determined | 10212123 |
| Prothrombin | Ki | = | 0.85 | nM | 9.07 | Inhibition of human alpha-thrombin | 18053726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10212123 | 10.1021/jm980052n | Prothrombin | 2 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Prothrombin | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine