Compound Detail
CHEMBL4097454
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Basic Information
| ChEMBL ID | CHEMBL4097454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TTWDANGGQIAUPI-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
413.6
MW (Da)
5.42
ALogP
4
HBA
3
HBD
61.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of TNFalpha-stimulated NF-kappaB (unknown origin) expressed in human ... | 28291344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28291344 | 10.1021/acs.jmedchem.6b01774 | Epidermal growth factor receptor | 2 |
| 28291344 | 10.1021/acs.jmedchem.6b01774 | Unchecked | 2 |
| 28291344 | 10.1021/acs.jmedchem.6b01774 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine