Compound Detail
CHEMBL5221037
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Basic Information
| ChEMBL ID | CHEMBL5221037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKHVYEKNAOYHSG-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
527.3
MW (Da)
2.11
ALogP
11
HBA
4
HBD
168.3
PSA (Ų)
0.11
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.43
EC50 1 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| HeLa CHEMBL399 | EC50 | 7.19 | 7.19 | 65.0 | 1 |
| Indoleamine 2,3-dioxygenase 2 CHEMBL3627587 | IC50 | 6.24 | 6.24 | 575.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 37.0 | nM | 7.43 | Inhibition of human IDO1 | 35952367 |
| HeLa | EC50 | = | 65.0 | nM | 7.19 | Antiproliferative activity against human HeLa cells | 35952367 |
| Indoleamine 2,3-dioxygenase 2 | IC50 | = | 575.0 | nM | 6.24 | Inhibition of human IDO2 | 35952367 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35952367 | 10.1021/acs.jmedchem.2c00263 | Indoleamine 2,3-dioxygenase 2 | 3 |
| 35952367 | 10.1021/acs.jmedchem.2c00263 | Indoleamine 2,3-dioxygenase 1 | 2 |
| 35952367 | 10.1021/acs.jmedchem.2c00263 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine