Compound Detail
CHEMBL4585089
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Basic Information
| ChEMBL ID | CHEMBL4585089 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONYXYPAXVUWGTM-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
18
PK Parameters
13
Publications
0
Known Names
Molecular Properties
434.9
MW (Da)
0.47
ALogP
9
HBA
4
HBD
172.8
PSA (Ų)
0.11
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
EC50 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 8.0 | 7.505 | 10.0 | 4 |
| SK-OV-3 CHEMBL614925 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5175.19 | ng.hr.mL-1 | Mus musculus |
| AUC | 11307.14 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 3.65 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 5000.0 | nM | Mus musculus |
| Cmax | 5600.0 | nM | Rattus norvegicus |
| F | 28.0 | % | Rattus norvegicus |
| T1/2 | 3.0 | hr | Homo sapiens |
| T1/2 | 1.262 | hr | Mus musculus |
| T1/2 | 0.9 | hr | Homo sapiens |
| T1/2 | 0.5617 | hr | Rattus norvegicus |
| T1/2 | 2.6 | hr | Mus musculus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
| T1/2 | 2.6 | hr | Mus musculus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
| T1/2 | 1.262 | hr | Mus musculus |
| T1/2 | 3.0 | hr | Homo sapiens |
| T1/2 | 0.5617 | hr | Rattus norvegicus |
| Vd | 0.33 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | EC50 | = | 10.0 | nM | 8.0 | Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of... | 33569941 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of IDO1 in interferon-gamma-induced human SKOV3 cells assessed as N-f... | 32071686 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of human N-terminal GST-tagged IDO1 expressed in Escherichia coli Ros... | 32071686 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of IDO1 (unknown origin) | 33569941 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 220.0 | nM | 6.66 | Inhibition IDO1 in LPS/IFN-gamma stimulated human whole blood assessed as reduct... | 32071686 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32071686 | 10.1021/acsmedchemlett.9b00572 | ADMET | 18 |
| 33569941 | 10.1021/acs.jmedchem.0c01901 | ADMET | 5 |
| 32071686 | 10.1021/acsmedchemlett.9b00572 | Indoleamine 2,3-dioxygenase 1 | 3 |
| 32071686 | 10.1021/acsmedchemlett.9b00572 | CT26 | 3 |
| 33569941 | 10.1021/acs.jmedchem.0c01901 | SK-OV-3 | 2 |
| 32071686 | 10.1021/acsmedchemlett.9b00572 | UDP-glucuronosyltransferase 1A9 | 1 |
| 32071686 | 10.1021/acsmedchemlett.9b00572 | Tryptophan 2,3-dioxygenase | 1 |
| 32071686 | 10.1021/acsmedchemlett.9b00572 | Cytochrome P450 3A4 | 1 |
| 32071686 | 10.1021/acsmedchemlett.9b00572 | Cytochrome P450 2D6 | 1 |
| 32071686 | 10.1021/acsmedchemlett.9b00572 | Cytochrome P450 2C9 | 1 |
| 32071686 | 10.1021/acsmedchemlett.9b00572 | Cytochrome P450 2C19 | 1 |
| 32071686 | 10.1021/acsmedchemlett.9b00572 | Mus musculus | 1 |
| 33569941 | 10.1021/acs.jmedchem.0c01901 | Indoleamine 2,3-dioxygenase 1 | 1 |
Data from ChEMBL 36 via Core Engine