Compound Detail
CHEMBL4458549
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4458549 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFSPEEMMTVMDAK-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
366.4
MW (Da)
3.89
ALogP
4
HBA
1
HBD
70.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 7.05 | 6.6925 | 90.0 | 4 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL1075294 | IC50 | 6.95 | 6.95 | 111.7 | 1 |
| Tryptophan 2,3-dioxygenase CHEMBL1075307 | IC50 | 4.49 | 4.49 | 32300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of IDO1 in IFNgamma-stimulated human A375 cells assessed as reduction... | 32150677 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction... | 32150677 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of IDO1 in IFNgamma-stimulated human MCF7 cells assessed as reduction... | 32150677 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 111.7 | nM | 6.95 | Inhibition of mouse IDO1 transfected in P815 cells assessed as reduction in L-Ky... | 32150677 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 1940.0 | nM | 5.71 | Inhibition of IDO1 in IFNgamma-stimulated human DAN-G cells assessed as reductio... | 32150677 |
| Tryptophan 2,3-dioxygenase | IC50 | = | 32300.0 | nM | 4.49 | Inhibition of mouse TDO transfected in P815 cells assessed as reduction in L-Kyn... | 32150677 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32150677 | 10.1021/acs.jmedchem.9b01809 | Indoleamine 2,3-dioxygenase 1 | 7 |
| 32150677 | 10.1021/acs.jmedchem.9b01809 | ADMET | 4 |
| 32150677 | 10.1021/acs.jmedchem.9b01809 | A-375 | 1 |
| 32150677 | 10.1021/acs.jmedchem.9b01809 | Tryptophan 2,3-dioxygenase | 1 |
| 32150677 | 10.1021/acs.jmedchem.9b01809 | No relevant target | 1 |
| 32150677 | 10.1021/acs.jmedchem.9b01809 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine