Compound Detail
CHEMBL49445
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Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCCC(=O)O)c3ccccc3)ccc21
Basic Information
| ChEMBL ID | CHEMBL49445 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXKBQMSJUUUJMM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
3.98
ALogP
6
HBA
4
HBD
137.3
PSA (Ų)
0.20
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human thrombin by chromogenic assay | 11960487 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11960487 | 10.1021/jm0109513 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine