Compound Detail
CHEMBL5192384
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CC(C)(O)c1cc(C(F)(F)F)ncc1-c1ccc(C2(C(=O)Nc3ccc(F)cc3)COC2)cc1
Basic Information
| ChEMBL ID | CHEMBL5192384 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICJRFPZBMMQAPU-UHFFFAOYSA-N |
3
Targets
8
Activities
2
Assay Types
11
PK Parameters
6
Publications
0
Known Names
Molecular Properties
474.4
MW (Da)
5.04
ALogP
4
HBA
2
HBD
71.5
PSA (Ų)
0.51
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.54
Ki 1 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | Ki | 9.96 | 9.96 | 0.1 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 9.54 | 9.03 | 0.3 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.08 | 4.8 | 8300.0 | 3 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.06 | 5.06 | 8643.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 12.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 10.6 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 62.0 | % | Rattus norvegicus |
| F | 50.0 | % | Canis lupus familiaris |
| F | 27.0 | % | Rattus norvegicus |
| F | 16.0 | % | Canis lupus familiaris |
| T1/2 | 2.55 | hr | Homo sapiens |
| T1/2 | 7.4 | hr | Rattus norvegicus |
| T1/2 | 43.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | Ki | = | 0.11 | nM | 9.96 | Displacement of [3H] labeled-N-(4-Fluorophenyl)-3-(4-(4-(2-hydroxypropan-2-yl)-6... | 35239336 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 0.29 | nM | 9.54 | Inhibition of IDO1 in IFNgamma/LPS stimulated human whole blood assessed as unbo... | 35239336 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of IDO1 in IFN gamma-stimulated human HeLa cells measured after 48 hr... | 35239336 |
| Unchecked | IC50 | = | 8300.0 | nM | 5.08 | Inhibition of Calcium channel (unknown origin) current | 35239336 |
| Cytochrome P450 2C9 | IC50 | = | 8643.0 | nM | 5.06 | Inhibition of CYP2C9 (unknown origin) | 35239336 |
| Unchecked | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of potassium channel (unknown origin) current | 35239336 |
| Unchecked | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of Sodium channel (unknown origin) current | 35239336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35239336 | 10.1021/acs.jmedchem.1c01670 | ADMET | 10 |
| 35239336 | 10.1021/acs.jmedchem.1c01670 | Indoleamine 2,3-dioxygenase 1 | 7 |
| 35239336 | 10.1021/acs.jmedchem.1c01670 | Unchecked | 3 |
| 35239336 | 10.1021/acs.jmedchem.1c01670 | No relevant target | 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