Compound Detail
CHEMBL4161940
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Basic Information
| ChEMBL ID | CHEMBL4161940 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KULGSXAPQGZJEO-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
408.5
MW (Da)
5.84
ALogP
3
HBA
3
HBD
57.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-MEL-28 CHEMBL614919 | IC50 | 4.91 | 4.91 | 12450.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 4.87 | 4.87 | 13480.0 | 1 |
| SK-MEL-5 CHEMBL614922 | IC50 | 4.86 | 4.86 | 13860.0 | 1 |
| Toll-like receptor 4 CHEMBL5255 | IC50 | 4.66 | 4.66 | 21710.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-MEL-28 | IC50 | = | 12450.0 | nM | 4.91 | Antiproliferative activity against human SK-MEL-28 cells assessed as cell growth... | 32216987 |
| A-375 | IC50 | = | 13480.0 | nM | 4.87 | Antiproliferative activity against human A375 cells assessed as cell growth inhi... | 32216987 |
| SK-MEL-5 | IC50 | = | 13860.0 | nM | 4.86 | Antiproliferative activity against human SK-MEL-5 cells assessed as cell growth ... | 32216987 |
| Toll-like receptor 4 | IC50 | = | 21710.0 | nM | 4.66 | Antagonist activity at human TLR4 expressed in HEK blue cells coexpressing MD-2/... | 29807331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29807331 | 10.1016/j.ejmech.2018.05.033 | Toll-like receptor 4 | 1 |
| 32216987 | 10.1016/j.bmc.2020.115404 | SK-MEL-5 | 1 |
| 32216987 | 10.1016/j.bmc.2020.115404 | SK-MEL-28 | 1 |
| 32216987 | 10.1016/j.bmc.2020.115404 | A-375 | 1 |
Data from ChEMBL 36 via Core Engine