Compound Detail
CHEMBL3642490
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
CCN1CCN(C(N=O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3642490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDOWSKDQCMQOCN-ITCMONMYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
1.68
ALogP
8
HBA
2
HBD
123.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.7
Ki 1 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tumor necrosis factor CHEMBL1825 | Ki | 9.8 | 9.8 | 0.2 | 1 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tumor necrosis factor | Ki | = | 0.16 | nM | 9.8 | Inhibition Assay: Inhibition assay using TNF-alpha. | - |
| Tumor necrosis factor | IC50 | = | 20.0 | nM | 7.7 | Inhibition Assay: Inhibition assay using TNF-alpha. | - |
Data from ChEMBL 36 via Core Engine