Compound Detail
CHEMBL80013
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N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2C(c2ccccc2)c2ccccc2)C(=O)c2nccs2)C1
Basic Information
| ChEMBL ID | CHEMBL80013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYUFNTNFKVETKI-GERCIDGTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
719.9
MW (Da)
4.31
ALogP
7
HBA
3
HBD
152.8
PSA (Ų)
0.10
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Serine protease 1 CHEMBL209 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 350.0 | nM | 6.46 | Inhibitory concentration required against thrombin was determined | 10498197 |
| Serine protease 1 | IC50 | = | 8500.0 | nM | 5.07 | Inhibitory concentration required against trypsin was determined | 10498197 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10498197 | 10.1016/s0960-894x(99)00419-9 | Prothrombin | 2 |
| 10498197 | 10.1016/s0960-894x(99)00419-9 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine