Compound Detail
CHEMBL3642491
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COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N=O)N4CCSCC4)cc3)NC(=O)NC1=O)C2
Basic Information
| ChEMBL ID | CHEMBL3642491 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKXVYRQVCUTSOJ-ZWAGFTRDSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
2.09
ALogP
8
HBA
2
HBD
120.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.82
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 | 6.82 | 6.82 | 153.0 | 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 | = | 153.0 | nM | 6.82 | Inhibition Assay: Inhibition assay using TNF-alpha. | - |
Data from ChEMBL 36 via Core Engine