Compound Detail
CHEMBL274452
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Basic Information
| ChEMBL ID | CHEMBL274452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUTBKGSJEGKJBG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
15
PK Parameters
8
Publications
0
Known Names
Molecular Properties
234.3
MW (Da)
3.11
ALogP
2
HBA
2
HBD
57.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase CHEMBL2140 | IC50 | 5.94 | 5.94 | 1150.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 5.45 | 5.45 | 3530.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 8546.57 | ng.hr.mL-1 | Mus musculus |
| AUC | 4491.16 | ng.hr.mL-1 | Mus musculus |
| AUC | 8558.82 | ng.hr.mL-1 | Mus musculus |
| AUC | 4464.9 | ng.hr.mL-1 | Mus musculus |
| Cmax | 23666.01 | nM | Mus musculus |
| Cmax | 16558.52 | nM | Mus musculus |
| F | 52.55 | % | Mus musculus |
| MRT | 1.81 | hr | Mus musculus |
| MRT | 1.03 | hr | Mus musculus |
| MRT | 1.85 | hr | Mus musculus |
| MRT | 1.04 | hr | Mus musculus |
| T1/2 | 2.31 | hr | Mus musculus |
| T1/2 | 0.77 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
| Vd | 7.837 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase | IC50 | = | 1150.0 | nM | 5.94 | Inhibition of TDO (unknown origin) assessed as reduction in N-formylkynurenine f... | 35938398 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 3530.0 | nM | 5.45 | Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine producti... | 35938398 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35938398 | 10.1021/acs.jmedchem.2c00677 | ADMET | 24 |
| 35938398 | 10.1021/acs.jmedchem.2c00677 | Mus musculus | 8 |
| 35938398 | 10.1021/acs.jmedchem.2c00677 | BV-2 | 7 |
| 35938398 | 10.1021/acs.jmedchem.2c00677 | Unchecked | 3 |
| 35938398 | 10.1021/acs.jmedchem.2c00677 | Indoleamine 2,3-dioxygenase 1 | 2 |
| 35938398 | 10.1021/acs.jmedchem.2c00677 | Tryptophan 2,3-dioxygenase | 2 |
| 11909733 | 10.1016/s0960-894x(02)00094-x | Cyclin-dependent kinase 5 | 1 |
| 11909733 | 10.1016/s0960-894x(02)00094-x | Cyclin-dependent kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine