Compound Detail
CHEMBL3343300
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CC(=O)OC[C@H]1O[C@@H](OCCCOc2cccc(OCc3cc(-c4ccc(Cl)s4)on3)c2NC(=O)C2CCN(C(C)C)CC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL3343300 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNVQZTIXGHEXLF-NIURAOKHSA-N |
3
Targets
5
Activities
3
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
864.4
MW (Da)
5.56
ALogP
17
HBA
1
HBD
200.5
PSA (Ų)
0.09
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.92
Ki 2 meas. best 9.6
EC50 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.6 | 9.6 | 0.2 | 1 |
| Prothrombin CHEMBL4471 | Ki | 6.8 | 6.8 | 160.0 | 1 |
| Plasma CHEMBL613424 | IC50 | 5.92 | 5.46 | 1200.0 | 2 |
| Plasma CHEMBL613424 | EC50 | 5.75 | 5.75 | 1800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.8 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.25 | nM | 9.6 | Inhibition of human factor10a assessed as reduction in hydrolysis of chromogenic... | 25268757 |
| Prothrombin | Ki | = | 160.0 | nM | 6.8 | Inhibition of bovine thrombin assessed as reduction in hydrolysis of chromogenic... | 25268757 |
| Plasma | IC50 | = | 1200.0 | nM | 5.92 | Anticoagulant activity in recombinant tissue factor and procoagulant phospholipi... | 25268757 |
| Plasma | EC50 | = | 1800.0 | nM | 5.75 | Profibrinolytic activity in tissue factor-induced human plasma exposed to exogen... | 25268757 |
| Plasma | IC50 | = | 10000.0 | nM | 5.0 | Anticoagulant activity in recombinant tissue factor and procoagulant phospholipi... | 25268757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25268757 | 10.1021/jm5010754 | Plasma | 6 |
| 25268757 | 10.1021/jm5010754 | No relevant target | 3 |
| 25268757 | 10.1021/jm5010754 | Prothrombin | 1 |
| 25268757 | 10.1021/jm5010754 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine