Compound Detail
CHEMBL4113643
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CCO[C@@H]1CC(CCO)N(C(=O)c2cc(OC)c3oc(NC(CF)c4cccc(Cl)c4)nc3c2)C1
Basic Information
| ChEMBL ID | CHEMBL4113643 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQGQDMQHBJIGDA-OBXNSHGQSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
506.0
MW (Da)
4.61
ALogP
7
HBA
2
HBD
97.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 9.27 | 8.8367 | 0.5 | 3 |
| Unchecked CHEMBL612545 | IC50 | 9.27 | 8.8367 | 0.5 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 0.54 | nM | 9.27 | Inhibition Assay: To determine the thrombin inhibition of the substances listed ... | - |
| Unchecked | IC50 | = | 0.54 | nM | 9.27 | Inhibition Assay: To determine the thrombin inhibition of the substances listed ... | - |
| Prothrombin | IC50 | = | 1.1 | nM | 8.96 | Inhibition Assay: To determine the thrombin inhibition of the substances listed ... | - |
| Unchecked | IC50 | = | 1.1 | nM | 8.96 | Inhibition Assay: To determine the thrombin inhibition of the substances listed ... | - |
| Prothrombin | IC50 | = | 5.3 | nM | 8.28 | Inhibition Assay: To determine the thrombin inhibition of the substances listed ... | - |
| Unchecked | IC50 | = | 5.3 | nM | 8.28 | Inhibition Assay: To determine the thrombin inhibition of the substances listed ... | - |
Data from ChEMBL 36 via Core Engine