Compound Detail
CHEMBL510512
TELLIMAGRANDIN II Enter ChEMBL ID:
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O=C(OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL510512 |
| Name | TELLIMAGRANDIN II |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCGHAEBIBSEQAD-WZASNERQSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
938.7
MW (Da)
1.67
ALogP
26
HBA
15
HBD
444.2
PSA (Ų)
0.07
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.85
Ki 2 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | IC50 | 7.85 | 7.505 | 14.0 | 2 |
| Coagulation factor X CHEMBL244 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Prothrombin CHEMBL4471 | Ki | 6.38 | 6.38 | 420.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 6.36 | 6.36 | 440.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 4.69 | 4.69 | 20230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 14.0 | nM | 7.85 | Inhibition of bovine thrombin-catalyzed hydrolysis of fibrinogen | 9834152 |
| Prothrombin | IC50 | = | 70.0 | nM | 7.16 | Inhibition of bovine thrombin-catalyzed hydrolysis of S-2238 | 9834152 |
| Coagulation factor X | IC50 | = | 210.0 | nM | 6.68 | Inhibition of human factor 10a-catalyzed hydrolysis of S-2222 | 9834152 |
| Prothrombin | Ki | = | 420.0 | nM | 6.38 | Inhibition of bovine thrombin by Lineweaver-Burke plot analysis | 9834152 |
| Coagulation factor X | Ki | = | 440.0 | nM | 6.36 | Inhibition of human factor 10a | 9834152 |
| Beta-secretase 1 | IC50 | = | 20230.0 | nM | 4.69 | Inhibition of BACE-1 (unknown origin) | 35398739 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9834152 | 10.1021/np9801458 | Plasma | 6 |
| 9834152 | 10.1021/np9801458 | Prothrombin | 3 |
| 9834152 | 10.1021/np9801458 | Coagulation factor X | 2 |
| 35398739 | 10.1016/j.bmc.2022.116742 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine