Compound Detail
CHEMBL4853212
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Basic Information
| ChEMBL ID | CHEMBL4853212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBMTZODMRPHSBC-MRXNPFEDSA-N |
3
Targets
4
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
381.4
MW (Da)
2.17
ALogP
5
HBA
2
HBD
78.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL1075294 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 7.62 | 7.6 | 24.0 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 171.61 | ng.hr.mL-1 | Mus musculus |
| CL | 42.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 22.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 23.33 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 7000.0 | nM | Mus musculus |
| F | 132.0 | % | Mus musculus |
| T1/2 | 0.848 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 23.0 | nM | 7.64 | Inhibition of IDO1 in mouse Panc02 cells assessed as reduction in NFK level incu... | 34292726 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 24.0 | nM | 7.62 | Inhibition of recombinant human His-tagged IDO1 (Ala2 to Gly403 residues) expres... | 34292726 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated f... | 34292726 |
| Cytochrome P450 2C9 | IC50 | = | 23000.0 | nM | 4.64 | Inhibition of CYP2C9 in human liver microsomes using sulfaphenazole as substrate... | 34292726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34292726 | 10.1021/acs.jmedchem.1c00679 | ADMET | 11 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | Indoleamine 2,3-dioxygenase 1 | 5 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | Unchecked | 1 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine