Compound Detail
CHEMBL131056
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COc1cccc(-c2c(Cl)nc(NCCc3ccccc3)c(=O)n2CC(=O)NCc2ccc(C(=N)N)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL131056 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHMBRLIRZBKSFP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
545.0
MW (Da)
3.83
ALogP
7
HBA
4
HBD
135.1
PSA (Ų)
0.17
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Coagulation factor VII/tissue factor CHEMBL2095194 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 1000.0 | nM | 6.0 | Inhibitory activity against thrombin (IIa) was determined | 12954058 |
| Coagulation factor VII/tissue factor | IC50 | = | 5200.0 | nM | 5.28 | Inhibitory activity against tissue coagulation factor VII complex was determined... | 12954058 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12954058 | 10.1021/jm030131l | Coagulation factor VII/tissue factor | 1 |
| 12954058 | 10.1021/jm030131l | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine