Compound Detail
CHEMBL5219888
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Basic Information
| ChEMBL ID | CHEMBL5219888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIIAYIPXLMATRX-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
12
PK Parameters
6
Publications
0
Known Names
Molecular Properties
541.4
MW (Da)
1.79
ALogP
11
HBA
4
HBD
168.3
PSA (Ų)
0.10
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.95
EC50 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 2 CHEMBL3627587 | IC50 | 6.95 | 6.95 | 112.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 6.39 | 6.39 | 411.0 | 1 |
| HeLa CHEMBL399 | EC50 | 6.2 | 6.2 | 633.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 670.5 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 375.1 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 44.55 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 284.09 | nM | Rattus norvegicus |
| F | 17.87 | % | Rattus norvegicus |
| MRT | 7.48 | hr | Rattus norvegicus |
| MRT | 0.55 | hr | Rattus norvegicus |
| T1/2 | 49.5 | hr | Homo sapiens |
| T1/2 | 2.02 | hr | Rattus norvegicus |
| T1/2 | 0.69 | hr | Rattus norvegicus |
| Tmax | 0.75 | hr | Rattus norvegicus |
| Vd | 2.675 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 2 | IC50 | = | 112.0 | nM | 6.95 | Inhibition of human IDO2 | 35952367 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 411.0 | nM | 6.39 | Inhibition of human IDO1 | 35952367 |
| HeLa | EC50 | = | 633.0 | nM | 6.2 | Antiproliferative activity against human HeLa cells | 35952367 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35952367 | 10.1021/acs.jmedchem.2c00263 | ADMET | 15 |
| 35952367 | 10.1021/acs.jmedchem.2c00263 | Mus musculus | 9 |
| 35952367 | 10.1021/acs.jmedchem.2c00263 | Rattus norvegicus | 7 |
| 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