Compound Detail
CHEMBL4864222
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Basic Information
| ChEMBL ID | CHEMBL4864222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKCYECFCCMXQMI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
368.4
MW (Da)
1.08
ALogP
10
HBA
4
HBD
171.0
PSA (Ų)
0.30
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 4.71 | 4.71 | 19590.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.71 | 4.71 | 19460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 19460.0 | nM | 4.71 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 34509167 |
| HCT-116 | IC50 | = | 19590.0 | nM | 4.71 | Antiproliferative activity against human HCT-116 cells assessed as inhibition of... | 34509167 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34509167 | 10.1016/j.ejmech.2021.113824 | HepG2 | 1 |
| 34509167 | 10.1016/j.ejmech.2021.113824 | MDA-MB-231 | 1 |
| 34509167 | 10.1016/j.ejmech.2021.113824 | HCT-116 | 1 |
| 34509167 | 10.1016/j.ejmech.2021.113824 | MCF7 | 1 |
| 34509167 | 10.1016/j.ejmech.2021.113824 | HeLa | 1 |
| 34509167 | 10.1016/j.ejmech.2021.113824 | CNE-2 | 1 |
| 34509167 | 10.1016/j.ejmech.2021.113824 | A549 | 1 |
Data from ChEMBL 36 via Core Engine