Compound Detail
CHEMBL7197
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COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL7197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJZCQIBNRADVSW-UKILVPOCSA-N |
2
Targets
4
Activities
1
Assay Types
7
PK Parameters
7
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
2.43
ALogP
5
HBA
3
HBD
116.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 7.85 | 7.85 | 14.0 | 2 |
| Serine protease 1 CHEMBL3769 | Ki | 7.62 | 6.12 | 24.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 22980.22 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 12988.82 | ng.hr.mL-1 | - |
| CL | 12.8 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 23600.0 | nM | Rattus norvegicus |
| F | 58.0 | % | Eutheria |
| T1/2 | 0.6667 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 14.0 | nM | 7.85 | In vitro inhibition of human thrombin. | 11133089 |
| Prothrombin | Ki | = | 14.0 | nM | 7.85 | Binding affinity against human thrombin | 11909707 |
| Serine protease 1 | Ki | = | 24.0 | nM | 7.62 | Inhibitory activity against Bovine Trypsin | 11133089 |
| Serine protease 1 | Ki | = | 24000.0 | nM | 4.62 | Binding affinity against bovine trypsin | 11909707 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11133089 | 10.1016/s0960-894x(00)00579-5 | Rattus norvegicus | 5 |
| 11133089 | 10.1016/s0960-894x(00)00579-5 | ADMET | 2 |
| 11133089 | 10.1016/s0960-894x(00)00579-5 | Prothrombin | 1 |
| 11133089 | 10.1016/s0960-894x(00)00579-5 | Serine protease 1 | 1 |
| 11133089 | 10.1016/s0960-894x(00)00579-5 | NON-PROTEIN TARGET | 1 |
| 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