Compound Detail
CHEMBL4559452
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Basic Information
| ChEMBL ID | CHEMBL4559452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADXRHXZIAQWYPA-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
402.5
MW (Da)
3.08
ALogP
5
HBA
1
HBD
71.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.64
EC50 1 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | EC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
| Cytochrome P450 2B6 CHEMBL4729 | IC50 | 4.25 | 4.25 | 56000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated f... | 31264862 |
| Indoleamine 2,3-dioxygenase 1 | EC50 | = | 1300.0 | nM | 5.89 | Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as re... | 31264862 |
| Cytochrome P450 3A4 | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of CYP3A4 (unknown origin) using midazolam as substrate | 31264862 |
| Cytochrome P450 1A2 | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of CYP1A2 (unknown origin) | 31264862 |
| Cytochrome P450 2D6 | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of CYP2D6 (unknown origin) | 31264862 |
| Cytochrome P450 2B6 | IC50 | = | 56000.0 | nM | 4.25 | Inhibition of CYP2B6 (unknown origin) | 31264862 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31264862 | 10.1021/acs.jmedchem.9b00662 | Indoleamine 2,3-dioxygenase 1 | 2 |
| 31264862 | 10.1021/acs.jmedchem.9b00662 | Cytochrome P450 3A4 | 1 |
| 31264862 | 10.1021/acs.jmedchem.9b00662 | Cytochrome P450 2D6 | 1 |
| 31264862 | 10.1021/acs.jmedchem.9b00662 | Cytochrome P450 1A2 | 1 |
| 31264862 | 10.1021/acs.jmedchem.9b00662 | Cytochrome P450 2B6 | 1 |
Data from ChEMBL 36 via Core Engine