Compound Detail
CHEMBL377052
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O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[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 | CHEMBL377052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJYNZEYHSMRWBK-FSMZTTNRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
940.7
MW (Da)
1.69
ALogP
26
HBA
15
HBD
444.2
PSA (Ų)
0.05
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasminogen activator inhibitor 1 CHEMBL3475 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Anthrax toxin receptor 2 CHEMBL4296326 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
| EA.hy 926 CHEMBL4296410 | IC50 | 6.44 | 6.44 | 365.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasminogen activator inhibitor 1 | IC50 | = | 10.0 | nM | 8.0 | Fluorometric Plate Assay: To determine the efficacy of various synthesized PAI-1... | - |
| Anthrax toxin receptor 2 | IC50 | = | 58.0 | nM | 7.24 | Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/... | 30964669 |
| EA.hy 926 | IC50 | = | 365.0 | nM | 6.44 | Antimigratory activity in human EAhy926 cells measured at 10 mins interval for 1... | 30964669 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30964669 | 10.1021/acs.jmedchem.8b01988 | EA.hy 926 | 2 |
| 16640344 | 10.1021/jm060087k | 3T3-L1 | 1 |
| 30964669 | 10.1021/acs.jmedchem.8b01988 | Anthrax toxin receptor 2 | 1 |
| 30964669 | 10.1021/acs.jmedchem.8b01988 | Mus musculus | 1 |
| 30964669 | 10.1021/acs.jmedchem.8b01988 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine