Compound Detail
CHEMBL585186
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Basic Information
| ChEMBL ID | CHEMBL585186 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDNDSCCANZUONG-UHFFFAOYSA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
233.2
MW (Da)
0.58
ALogP
6
HBA
3
HBD
109.6
PSA (Ų)
0.31
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.0
EC50 1 meas. best 6.0
Ki 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | EC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 6.0 | 5.94 | 1000.0 | 3 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | EC50 | = | 1000.0 | nM | 6.0 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 33569941 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of indoleamine 2,3-dioxygenase in IFN-gamma-stimulated human HeLa cel... | 19507862 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of IDO1 by magnetic circular dichroism spectroscopic analysis | 22112538 |
| Indoleamine 2,3-dioxygenase 1 | Ki | = | 1100.0 | nM | 5.96 | Inhibition of N-terminal his-tagged human indoleamine 2,3-dioxygenase expressed ... | 19507862 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of IDO (unknown origin) | 33569941 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19507862 | 10.1021/jm900518f | Indoleamine 2,3-dioxygenase 1 | 2 |
| 19507862 | 10.1021/jm900518f | Caco-2 | 1 |
| 22112538 | 10.1016/j.bmc.2011.10.068 | Indoleamine 2,3-dioxygenase 1 | 1 |
| 33569941 | 10.1021/acs.jmedchem.0c01901 | Indoleamine 2,3-dioxygenase 1 | 1 |
| 33569941 | 10.1021/acs.jmedchem.0c01901 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine