Compound Detail
CHEMBL344421
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COc1cccc(-c2ccc3c(c2)C[C@@H]2OC(=O)C(C)(CCCCC(=N)N)[C@@H]32)c1
Basic Information
| ChEMBL ID | CHEMBL344421 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHKFYTGOIRWQFJ-RJHJHSSFSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
4.43
ALogP
4
HBA
2
HBD
85.4
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.67 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 1800.0 | nM | 5.75 | Inhibitory activity against human thrombin was determined | 10091697 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10091697 | 10.1016/s0960-894x(99)00002-5 | Prothrombin | 1 |
| 10091697 | 10.1016/s0960-894x(99)00002-5 | Serine protease 1 | 1 |
| 10091697 | 10.1016/s0960-894x(99)00002-5 | NON-PROTEIN TARGET | 1 |
| 10091697 | 10.1016/s0960-894x(99)00002-5 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine