Compound Detail
CHEMBL121150
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N=C(N)c1csc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)n1
Basic Information
| ChEMBL ID | CHEMBL121150 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNRJDXLLDVWYNY-GBXCKJPGSA-N |
1
Targets
1
Activities
1
Assay Types
6
PK Parameters
3
Publications
0
Known Names
Molecular Properties
534.6
MW (Da)
1.91
ALogP
7
HBA
5
HBD
161.5
PSA (Ų)
0.19
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.19 | 9.19 | 0.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 18766.67 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 29100.0 | ng.hr.mL-1 | - |
| CL | 6.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 20761.63 | nM | Rattus norvegicus |
| F | 21.0 | % | Rattus norvegicus |
| T1/2 | 0.8333 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.64 | nM | 9.19 | In vitro inhibition constant (Ki) against human thrombin | 12904065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12904065 | 10.1021/jm030025j | Rattus norvegicus | 7 |
| 12904065 | 10.1021/jm030025j | ADMET | 2 |
| 12904065 | 10.1021/jm030025j | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine