Compound Detail
CHEMBL277949
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Cc1cc(C(=O)Nc2ccc(-c3ccccc3CN(C)C)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
Basic Information
| ChEMBL ID | CHEMBL277949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTGLNKLJXIUNBV-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
513.0
MW (Da)
7.11
ALogP
4
HBA
1
HBD
50.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Ki 1 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| Kallikrein-1 CHEMBL2319 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.7 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 35.2 | % | Rattus norvegicus |
| T1/2 | 7.2 | hr | Rattus norvegicus |
| Vd | 22.1 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 1.5 | nM | 8.82 | Binding affinity against Coagulation factor X | 14980670 |
| Coagulation factor X | IC50 | = | 2.0 | nM | 8.7 | Inhibitory concentration against human Coagulation factor X | 14980670 |
| Prothrombin | IC50 | = | 5500.0 | nM | 5.26 | Inhibitory concentration of compound was determined against thrombin | 14980670 |
| Kallikrein-1 | IC50 | = | 9700.0 | nM | 5.01 | Inhibitory concentration of compound was determined against kallikrein | 14980670 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14980670 | 10.1016/j.bmcl.2003.12.053 | Rattus norvegicus | 4 |
| 14980670 | 10.1016/j.bmcl.2003.12.053 | Coagulation factor X | 3 |
| 14980670 | 10.1016/j.bmcl.2003.12.053 | Prothrombin | 1 |
| 14980670 | 10.1016/j.bmcl.2003.12.053 | Serine protease 1 | 1 |
| 14980670 | 10.1016/j.bmcl.2003.12.053 | Tissue-type plasminogen activator | 1 |
| 14980670 | 10.1016/j.bmcl.2003.12.053 | Vitamin K-dependent protein C | 1 |
| 14980670 | 10.1016/j.bmcl.2003.12.053 | Plasminogen | 1 |
| 14980670 | 10.1016/j.bmcl.2003.12.053 | Kallikrein-1 | 1 |
Data from ChEMBL 36 via Core Engine