Compound Detail
CHEMBL3318328
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
N#CC(C#N)=C1c2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2-c2c1cc(S(N)(=O)=O)cc2[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL3318328 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSGRKGBYCJDUFV-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
476.4
MW (Da)
0.63
ALogP
10
HBA
2
HBD
254.2
PSA (Ų)
0.30
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 6.02 | 5.94 | 960.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 960.0 | nM | 6.02 | Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 6... | 25036789 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 6... | 25036789 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 6... | 25036789 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25036789 | 10.1016/j.ejmech.2014.06.078 | Indoleamine 2,3-dioxygenase 1 | 5 |
| 25036789 | 10.1016/j.ejmech.2014.06.078 | Tryptophan 2,3-dioxygenase | 1 |
| 25036789 | 10.1016/j.ejmech.2014.06.078 | ADMET | 1 |
| 25036789 | 10.1016/j.ejmech.2014.06.078 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine