Compound Detail
CHEMBL1159689
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N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Nc2ccccc2)C(c2ccccc2)c2ccccc2)cc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1159689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEDRUHFCUYFKFI-GEEUVROYSA-N |
| Parent Compound | CHEMBL1200082 |
| Active Moiety | CHEMBL1200082 |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
545.7
MW (Da)
4.89
ALogP
4
HBA
4
HBD
111.3
PSA (Ų)
0.17
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 10.35 | 10.35 | 0.0 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 8.82 | 8.82 | 1.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 53000.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 549.76 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.045 | nM | 10.35 | Binding affinity against human thrombin | 11909707 |
| Serine protease 1 | Ki | = | 1.5 | nM | 8.82 | Binding affinity against bovine trypsin | 11909707 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11909707 | 10.1016/s0960-894x(02)00093-8 | Rattus norvegicus | 2 |
| 11909707 | 10.1016/s0960-894x(02)00093-8 | Prothrombin | 1 |
| 11909707 | 10.1016/s0960-894x(02)00093-8 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine