Compound Detail
CHEMBL5206193
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Basic Information
| ChEMBL ID | CHEMBL5206193 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEAJZXYTONYTDH-RGVLZGJSSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
365.4
MW (Da)
2.71
ALogP
6
HBA
4
HBD
124.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 9.32 | 9.32 | 0.5 | 1 |
| MCF7 CHEMBL387 | IC50 | 9.11 | 9.11 | 0.8 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.51 | 7.29 | 31.2 | 2 |
| Tubulin CHEMBL2095182 | IC50 | 7.06 | 7.06 | 87.6 | 1 |
| Tubulin beta CHEMBL3832942 | IC50 | 6.96 | 6.96 | 108.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 0.48 | nM | 9.32 | Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell growt... | 34450497 |
| MCF7 | IC50 | = | 0.78 | nM | 9.11 | Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth incu... | 34450497 |
| Epidermal growth factor receptor | IC50 | = | 31.2 | nM | 7.51 | Inhibition of GST-fused EGFR (unknown origin) in presence of ATP by microplate r... | 34450497 |
| Epidermal growth factor receptor | IC50 | = | 85.4 | nM | 7.07 | Inhibition of EGFR (unknown origin) by microplate reader | 35311289 |
| Tubulin | IC50 | = | 87.6 | nM | 7.06 | Inhibition of tubulin polymerization (unknown origin) | 35311289 |
| Tubulin beta | IC50 | = | 108.4 | nM | 6.96 | Inhibition of beta-tubulin polymerization (unknown origin) by ELISA | 34450497 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35311289 | 10.1021/acs.jmedchem.1c01714 | Epidermal growth factor receptor | 1 |
| 35311289 | 10.1021/acs.jmedchem.1c01714 | Tubulin | 1 |
| 34450497 | 10.1016/j.ejmech.2021.113768 | Epidermal growth factor receptor | 1 |
| 34450497 | 10.1016/j.ejmech.2021.113768 | MCF7 | 1 |
| 34450497 | 10.1016/j.ejmech.2021.113768 | MDA-MB-231 | 1 |
| 34450497 | 10.1016/j.ejmech.2021.113768 | Tubulin beta | 1 |
Data from ChEMBL 36 via Core Engine