Compound Detail
CHEMBL4758512
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Basic Information
| ChEMBL ID | CHEMBL4758512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZXCYMXIIYLORJ-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
236.3
MW (Da)
3.33
ALogP
3
HBA
0
HBD
38.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.63
EC50 1 meas. best 6.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 7.63 | 7.63 | 23.5 | 1 |
| Caco-2 CHEMBL614058 | IC50 | 7.43 | 7.43 | 37.1 | 1 |
| HepG2 CHEMBL395 | IC50 | 7.06 | 7.06 | 87.7 | 1 |
| No relevant target CHEMBL2362975 | EC50 | 6.91 | 6.91 | 124.0 | 1 |
| WI-38 CHEMBL614391 | IC50 | 6.78 | 6.78 | 166.4 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 5.87 | 5.87 | 1343.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 23.5 | nM | 7.63 | Anticancer activity against human MDA-MB-231 cells assessed as reduction in cell... | 33901898 |
| Caco-2 | IC50 | = | 37.1 | nM | 7.43 | Anticancer activity against human Caco-2 cells assessed as reduction in cell via... | 33901898 |
| HepG2 | IC50 | = | 87.7 | nM | 7.06 | Anticancer activity against human HepG2 cells assessed as reduction in cell viab... | 33901898 |
| No relevant target | EC50 | = | 124.0 | nM | 6.91 | Metal chelating activity of the compound assessed as decrease in the Fe2+-phenan... | 33901898 |
| WI-38 | IC50 | = | 166.4 | nM | 6.78 | Cytotoxicity against human WI-38 cells assessed as reduction in cell viability a... | 33901898 |
| No relevant target | IC50 | = | 1343.0 | nM | 5.87 | Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ... | 33901898 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32738985 | 10.1016/j.bmcl.2020.127373 | RAW264.7 | 2 |
| 33901898 | 10.1016/j.ejmech.2021.113475 | No relevant target | 2 |
| 33901898 | 10.1016/j.ejmech.2021.113475 | WI-38 | 2 |
| 33901898 | 10.1016/j.ejmech.2021.113475 | ADMET | 2 |
| 33901898 | 10.1016/j.ejmech.2021.113475 | HepG2 | 1 |
| 33901898 | 10.1016/j.ejmech.2021.113475 | MDA-MB-231 | 1 |
| 33901898 | 10.1016/j.ejmech.2021.113475 | Caco-2 | 1 |
| 33901898 | 10.1016/j.ejmech.2021.113475 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine