Compound Detail
CHEMBL5075055
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Basic Information
| ChEMBL ID | CHEMBL5075055 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEUFXFRVJKPKBR-DTQAZKPQSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
5.97
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.69
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.64
Kd 1 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Lymphocyte antigen 96 CHEMBL2375202 | Kd | 5.5 | 5.5 | 3200.0 | 1 |
| BEAS-2B CHEMBL4296403 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| HCC1806 CHEMBL1075457 | IC50 | 5.27 | 5.27 | 5330.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 2300.0 | nM | 5.64 | Cytotoxicity against human MCF7 cells expressing TLR4 assessed as reduction in c... | 34600241 |
| Lymphocyte antigen 96 | Kd | = | 3200.0 | nM | 5.5 | Binding affinity to MD2 (unknown origin) assessed as dissociation constant by sp... | 34600241 |
| BEAS-2B | IC50 | = | 3800.0 | nM | 5.42 | Cytotoxicity against human BEAS-2B cells reduction in cell viability measured af... | 34600241 |
| HCC1806 | IC50 | = | 5330.0 | nM | 5.27 | Cytotoxicity against human HCC1806 cells assessed as reduction in cell viability... | 34600241 |
| MDA-MB-231 | IC50 | = | 6500.0 | nM | 5.19 | Cytotoxicity against human MDA-MB-231 cells expressing TLR4 assessed as reductio... | 34600241 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34600241 | 10.1016/j.bmc.2021.116442 | MDA-MB-231 | 14 |
| 34600241 | 10.1016/j.bmc.2021.116442 | HCC1806 | 14 |
| 34600241 | 10.1016/j.bmc.2021.116442 | Unchecked | 5 |
| 34600241 | 10.1016/j.bmc.2021.116442 | MCF7 | 2 |
| 34600241 | 10.1016/j.bmc.2021.116442 | ADMET | 2 |
| 34600241 | 10.1016/j.bmc.2021.116442 | BEAS-2B | 1 |
| 34600241 | 10.1016/j.bmc.2021.116442 | Lymphocyte antigen 96 | 1 |
Data from ChEMBL 36 via Core Engine