Compound Detail
CHEMBL4447185
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Basic Information
| ChEMBL ID | CHEMBL4447185 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCOKPJHZRJIEMN-IPELMVKDSA-N |
3
Targets
3
Activities
2
Assay Types
23
PK Parameters
7
Publications
0
Known Names
Molecular Properties
303.4
MW (Da)
3.14
ALogP
4
HBA
1
HBD
50.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.3
IC50 1 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase CHEMBL2140 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | EC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 103.15 | ng.hr.mL-1 | Mus musculus |
| AUC | 1516.85 | ng.hr.mL-1 | Mus musculus |
| AUC | 10617.95 | ng.hr.mL-1 | Mus musculus |
| AUC | 63707.7 | ng.hr.mL-1 | Mus musculus |
| AUC | 206291.6 | ng.hr.mL-1 | Mus musculus |
| AUC | 339774.4 | ng.hr.mL-1 | Mus musculus |
| AUC | 600672.6 | ng.hr.mL-1 | Mus musculus |
| CL | 6.9 | mL.min-1.kg-1 | Homo sapiens |
| CL | 38.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 71.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 33.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 29.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 410.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 4100.0 | nM | Mus musculus |
| Cmax | 21200.0 | nM | Mus musculus |
| Cmax | 70000.0 | nM | Mus musculus |
| Cmax | 420000.0 | nM | Mus musculus |
| Cmax | 560000.0 | nM | Mus musculus |
| Cmax | 540000.0 | nM | Mus musculus |
| F | 68.0 | % | Mus musculus |
| F | 78.0 | % | Mus musculus |
| Fu | 0.07 | - | Mus musculus |
| T1/2 | 0.62 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase | EC50 | = | 50.0 | nM | 7.3 | Inhibition of TDO in human SW48 cells after 24 hrs by NFK green reagent based as... | 32292562 |
| Indoleamine 2,3-dioxygenase 1 | EC50 | = | 1400.0 | nM | 5.85 | Inhibition of IDO1 in human A172 cells after 24 hrs in presence of IFNgamma by N... | 32292562 |
| Cytochrome P450 3A4 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of CYP3A4 (unknown origin) | 32292562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32292562 | 10.1021/acsmedchemlett.0c00004 | ADMET | 19 |
| 32292562 | 10.1021/acsmedchemlett.0c00004 | Mus musculus | 6 |
| 32292562 | 10.1021/acsmedchemlett.0c00004 | Unchecked | 2 |
| 32292562 | 10.1021/acsmedchemlett.0c00004 | Tryptophan 2,3-dioxygenase | 1 |
| 32292562 | 10.1021/acsmedchemlett.0c00004 | Indoleamine 2,3-dioxygenase 1 | 1 |
| 32292562 | 10.1021/acsmedchemlett.0c00004 | Cytochrome P450 3A4 | 1 |
| 32292562 | 10.1021/acsmedchemlett.0c00004 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine