Compound Detail
CHEMBL4744727
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Basic Information
| ChEMBL ID | CHEMBL4744727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIMXCKYAOCIFFA-OAHLLOKOSA-N |
5
Targets
7
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
437.9
MW (Da)
4.96
ALogP
3
HBA
1
HBD
62.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 8.85 | 8.215 | 1.4 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.7 | 4.7 | 20000.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 57.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1566.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| Fu | 0.029 | - | Homo sapiens |
| Fu | 0.037 | - | Rattus norvegicus |
| T1/2 | 1.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reductio... | 33738066 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of IDO1 in LPS and IFN-gamma-stimulated human Whole blood assessed as... | 33738066 |
| Cytochrome P450 2C9 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of CYP2C9 (unknown origin) | 33738066 |
| Cytochrome P450 3A4 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of CYP3A4 (unknown origin) | 33738066 |
| Unchecked | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of Na ion channel (unknown origin) | 33738066 |
| Unchecked | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of Ca ion channel (unknown origin) | 33738066 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 23000.0 | nM | 4.64 | Displacement of [35S]-MK499 binding to human ERG expressed in HEK293 cells incub... | 33738066 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33738066 | 10.1021/acsmedchemlett.0c00525 | ADMET | 9 |
| 33738066 | 10.1021/acsmedchemlett.0c00525 | Indoleamine 2,3-dioxygenase 1 | 3 |
| 33738066 | 10.1021/acsmedchemlett.0c00525 | No relevant target | 3 |
| 33738066 | 10.1021/acsmedchemlett.0c00525 | Unchecked | 2 |
| 33738066 | 10.1021/acsmedchemlett.0c00525 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 33738066 | 10.1021/acsmedchemlett.0c00525 | Cytochrome P450 2C9 | 1 |
| 33738066 | 10.1021/acsmedchemlett.0c00525 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine