Compound Detail
CHEMBL79304
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COc1ccc2cc(S(=O)(=O)N[C@@H](Cc3ccc(C(=N)NN)cc3F)C(=O)N(C)C3CCCC3)ccc2c1
Basic Information
| ChEMBL ID | CHEMBL79304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSIWRNJURNSESA-VWLOTQADSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
3.07
ALogP
6
HBA
4
HBD
137.6
PSA (Ų)
0.14
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1778.24 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 2410.0 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.2 | nM | 9.7 | Inhibitory constant against human thrombin was determined in vitro. | 10498193 |
| Serine protease 1 | Ki | = | 2000.0 | nM | 5.7 | Inhibitory constant against bovine trypsin was determined in vitro. | 10498193 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10498193 | 10.1016/s0960-894x(99)00412-6 | Rattus norvegicus | 2 |
| 10498193 | 10.1016/s0960-894x(99)00412-6 | Prothrombin | 1 |
| 10498193 | 10.1016/s0960-894x(99)00412-6 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine