Compound Detail
CHEMBL3669202
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O=C(OC[C@H]1OC(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 | CHEMBL3669202 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJYNZEYHSMRWBK-WXZMEXBCSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
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 1 meas. best 8.0
Kd 1 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasminogen activator inhibitor 1 CHEMBL3475 | Kd | 8.51 | 8.51 | 3.1 | 1 |
| Plasminogen activator inhibitor 1 CHEMBL3475 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasminogen activator inhibitor 1 | Kd | = | 3.1 | nM | 8.51 | Surface Plasmon Resonance (SPR) Assay: To establish binding constants for the co... | - |
| Plasminogen activator inhibitor 1 | IC50 | = | 10.0 | nM | 8.0 | Fluorometric Plate Assay: To determine the efficacy of various synthesized PAI-1... | - |
Data from ChEMBL 36 via Core Engine