Compound Detail
CHEMBL4456594
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COc1cc(OC(=O)c2c(C)c(O)c(OC(=O)c3c(C)cc(O)c(C)c3O)c(C)c2OC)c(C)c(C)c1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4456594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCOTYEOFARGFJX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
554.5
MW (Da)
4.81
ALogP
10
HBA
4
HBD
169.1
PSA (Ų)
0.23
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 4.84 | 4.84 | 14500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 14500.0 | nM | 4.84 | Inhibition of IDO1 (unknown origin) | 32055299 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32055299 | 10.1039/C9MD00208A | Indoleamine 2,3-dioxygenase 1 | 1 |
Data from ChEMBL 36 via Core Engine