Compound Detail
CHEMBL4530496
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Basic Information
| ChEMBL ID | CHEMBL4530496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGACXVRLDHEXKY-IUPKNAOTSA-N |
5
Targets
6
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
316.4
MW (Da)
2.89
ALogP
4
HBA
2
HBD
58.3
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.05
EC50 1 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | EC50 | 6.77 | 6.77 | 170.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
| Cytochrome P450 2B6 CHEMBL4729 | IC50 | 4.29 | 4.29 | 51000.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.03 | 4.03 | 94000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 18.51 | mL.min-1.kg-1 | Homo sapiens |
| Fu | 0.46 | - | Not specified |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated f... | 31264862 |
| Indoleamine 2,3-dioxygenase 1 | EC50 | = | 170.0 | nM | 6.77 | Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as re... | 31264862 |
| Cytochrome P450 3A4 | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of CYP3A4 (unknown origin) using midazolam as substrate | 31264862 |
| Cytochrome P450 2D6 | IC50 | = | 38000.0 | nM | 4.42 | Inhibition of CYP2D6 (unknown origin) | 31264862 |
| Cytochrome P450 2B6 | IC50 | = | 51000.0 | nM | 4.29 | Inhibition of CYP2B6 (unknown origin) | 31264862 |
| Cytochrome P450 1A2 | IC50 | = | 94000.0 | nM | 4.03 | Inhibition of CYP1A2 (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 | ADMET | 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 |
| 31264862 | 10.1021/acs.jmedchem.9b00662 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine