Compound Detail
CHEMBL5192977
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Basic Information
| ChEMBL ID | CHEMBL5192977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTZHBUHZJXHRMG-UHFFFAOYSA-N |
2
Targets
6
Activities
3
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
446.4
MW (Da)
4.31
ALogP
4
HBA
2
HBD
71.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Kd 1 meas. best 9.8
Ki 1 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | Ki | 9.82 | 9.82 | 0.1 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | Kd | 9.8 | 9.8 | 0.2 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 8.7 | 8.65 | 2.0 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.2 | 5.2 | 6302.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 19.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 10.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | Ki | = | 0.15 | nM | 9.82 | Displacement of [3H] labeled-N-(4-Fluorophenyl)-3-(4-(4-(2-hydroxypropan-2-yl)-6... | 35239336 |
| Indoleamine 2,3-dioxygenase 1 | Kd | = | 0.158 | nM | 9.8 | Displacement of [3H] labeled-N-(4-Fluorophenyl)-3-(4-(4-(2-hydroxypropan-2-yl)-6... | 35239336 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of IDO1 in IFN gamma-stimulated human HeLa cells measured after 48 hr... | 35239336 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 2.5 | nM | 8.6 | Inhibition of IDO1 in IFNgamma/LPS stimulated human whole blood assessed as unbo... | 35239336 |
| Cytochrome P450 2C9 | IC50 | = | 6302.0 | nM | 5.2 | Inhibition of CYP2C9 (unknown origin) | 35239336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35239336 | 10.1021/acs.jmedchem.1c01670 | Indoleamine 2,3-dioxygenase 1 | 4 |
| 35239336 | 10.1021/acs.jmedchem.1c01670 | No relevant target | 2 |
| 35239336 | 10.1021/acs.jmedchem.1c01670 | ADMET | 2 |
| 35239336 | 10.1021/acs.jmedchem.1c01670 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 35239336 | 10.1021/acs.jmedchem.1c01670 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine