Compound Detail
CHEMBL1159692
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COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)C(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1159692 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBJAPONOZACOEH-ZFGDHOEWSA-N |
| Parent Compound | CHEMBL120187 |
| Active Moiety | CHEMBL120187 |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
527.6
MW (Da)
3.13
ALogP
5
HBA
4
HBD
137.6
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 10.44 | 10.44 | 0.0 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 9.51 | 9.51 | 0.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 594000.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 7391.54 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.036 | nM | 10.44 | Binding affinity against human thrombin | 11909707 |
| Serine protease 1 | Ki | = | 0.31 | nM | 9.51 | 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