Compound Detail
CHEMBL3739952
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Cc1ccc2occ(CN(C)CCN(C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2c1
Basic Information
| ChEMBL ID | CHEMBL3739952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWKLYGMPPWLCEC-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
6.63
ALogP
5
HBA
0
HBD
41.6
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.0
Kd 1 meas. best 4.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tumor necrosis factor CHEMBL1825 | IC50 | 5.0 | 4.76 | 10000.0 | 2 |
| Tumor necrosis factor CHEMBL1825 | Kd | 4.73 | 4.73 | 18640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tumor necrosis factor | IC50 | = | 10000.0 | nM | 5.0 | Binding affinity to recombinant human TNF assessed as inhibition of TNF-TNFR1 in... | - |
| Tumor necrosis factor | Kd | = | 18640.0 | nM | 4.73 | Binding affinity to human GST-tagged TNF extracellular domain expressed in Esche... | - |
| Tumor necrosis factor | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of human TNF assessed as reduction in TNF-induced cell death of actin... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C5MD00023H | Tumor necrosis factor | 4 |
Data from ChEMBL 36 via Core Engine