Compound Detail
CHEMBL4531114
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Basic Information
| ChEMBL ID | CHEMBL4531114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JZFRUJKBCCFSEU-BPLDGKMQSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
240.3
MW (Da)
2.61
ALogP
3
HBA
1
HBD
38.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase CHEMBL2140 | EC50 | 7.16 | 7.16 | 70.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | EC50 | 5.66 | 5.66 | 2200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 59.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 35.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase | EC50 | = | 70.0 | nM | 7.16 | Inhibition of TDO in human SW48 cells after 24 hrs by NFK green reagent based as... | 32292562 |
| Indoleamine 2,3-dioxygenase 1 | EC50 | = | 2200.0 | nM | 5.66 | Inhibition of IDO1 in human A172 cells after 24 hrs in presence of IFNgamma by N... | 32292562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32292562 | 10.1021/acsmedchemlett.0c00004 | ADMET | 3 |
| 32292562 | 10.1021/acsmedchemlett.0c00004 | No relevant target | 1 |
| 32292562 | 10.1021/acsmedchemlett.0c00004 | Unchecked | 1 |
| 32292562 | 10.1021/acsmedchemlett.0c00004 | Indoleamine 2,3-dioxygenase 1 | 1 |
| 32292562 | 10.1021/acsmedchemlett.0c00004 | Tryptophan 2,3-dioxygenase | 1 |
Data from ChEMBL 36 via Core Engine