Compound Detail
CHEMBL2087115
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O=C(O[C@H]1CCCC[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL2087115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UZNHWVNGUSWBOZ-IYBDPMFKSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
420.4
MW (Da)
2.25
ALogP
10
HBA
6
HBD
174.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.55
Kd 1 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasminogen activator inhibitor 1 CHEMBL3475 | Kd | 7.51 | 7.51 | 31.0 | 1 |
| Plasminogen activator inhibitor 1 CHEMBL3475 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasminogen activator inhibitor 1 | Kd | = | 31.0 | nM | 7.51 | Surface Plasmon Resonance (SPR) Assay: To establish binding constants for the co... | - |
| Plasminogen activator inhibitor 1 | IC50 | = | 280.0 | nM | 6.55 | Fluorometric Plate Assay: To determine the efficacy of various synthesized PAI-1... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22559865 | 10.1021/jm2016045 | SK-BR-3 | 1 |
| 22559865 | 10.1021/jm2016045 | Fatty acid synthase | 1 |
Data from ChEMBL 36 via Core Engine