Compound Detail
CHEMBL5085580
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Basic Information
| ChEMBL ID | CHEMBL5085580 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCRPFHXLEWDMOC-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
25
PK Parameters
11
Publications
0
Known Names
Molecular Properties
455.2
MW (Da)
1.98
ALogP
10
HBA
4
HBD
146.5
PSA (Ų)
0.18
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| Indoleamine 2,3-dioxygenase 2 CHEMBL3627587 | IC50 | 6.44 | 6.44 | 362.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.62 | 4.62 | 23690.0 | 1 |
| CT26 CHEMBL613866 | IC50 | 4.56 | 4.56 | 27480.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.34 | 4.34 | 45960.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5670.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5590.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 11300.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 11500.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 32.9 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.22 | mL.min-1.g-1 | Homo sapiens |
| CL | 20.2 | mL.min-1.g-1 | Macaca mulatta |
| CL | 261.0 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 64.2 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 33.6 | mL.min-1.g-1 | Mus musculus |
| Cmax | 6003.29 | nM | Rattus norvegicus |
| F | 20.4 | % | Rattus norvegicus |
| Fu | 0.0192 | - | Homo sapiens |
| Fu | 0.0371 | - | Macaca mulatta |
| Fu | 0.0239 | - | Canis lupus familiaris |
| Fu | 0.044 | - | Rattus norvegicus |
| Fu | 0.0584 | - | Mus musculus |
| T1/2 | 0.8 | hr | Rattus norvegicus |
| T1/2 | 1.3 | hr | Rattus norvegicus |
| T1/2 | 4.533 | hr | Homo sapiens |
| T1/2 | 1.147 | hr | Macaca mulatta |
| T1/2 | 0.0885 | hr | Canis lupus familiaris |
| T1/2 | 0.36 | hr | Rattus norvegicus |
| T1/2 | 0.6867 | hr | Mus musculus |
| Tmax | 0.42 | 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 | = | 53.0 | nM | 7.28 | Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formatio... | 34854662 |
| Indoleamine 2,3-dioxygenase 2 | IC50 | = | 362.0 | nM | 6.44 | Inhibition of IDO2 (unknown origin) assessed as reduction in kynurenine formatio... | 34854662 |
| HCT-116 | IC50 | = | 23690.0 | nM | 4.62 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 34854662 |
| CT26 | IC50 | = | 27480.0 | nM | 4.56 | Cytotoxicity against mouse CT26 cells assessed as reduction in cell viability by... | 34854662 |
| HT-29 | IC50 | = | 45960.0 | nM | 4.34 | Cytotoxicity against human HT-29 cells assessed as reduction in cell viability b... | 34854662 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34854662 | 10.1021/acs.jmedchem.1c01305 | ADMET | 41 |
| 34854662 | 10.1021/acs.jmedchem.1c01305 | Rattus norvegicus | 3 |
| 34854662 | 10.1021/acs.jmedchem.1c01305 | Indoleamine 2,3-dioxygenase 1 | 2 |
| 34854662 | 10.1021/acs.jmedchem.1c01305 | CT26 | 2 |
| 34854662 | 10.1021/acs.jmedchem.1c01305 | Mus musculus | 2 |
| 34854662 | 10.1021/acs.jmedchem.1c01305 | HT-29 | 1 |
| 34854662 | 10.1021/acs.jmedchem.1c01305 | Indoleamine 2,3-dioxygenase 2 | 1 |
| 34854662 | 10.1021/acs.jmedchem.1c01305 | Unchecked | 1 |
| 34854662 | 10.1021/acs.jmedchem.1c01305 | HeLa | 1 |
| 34854662 | 10.1021/acs.jmedchem.1c01305 | HCT-116 | 1 |
| 34854662 | 10.1021/acs.jmedchem.1c01305 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine