Compound Detail
CHEMBL4170827
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Basic Information
| ChEMBL ID | CHEMBL4170827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNEGRZCBDRVGTR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
331.3
MW (Da)
2.63
ALogP
7
HBA
1
HBD
112.0
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 4.91 | 4.91 | 12310.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.08 | 4.08 | 83880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 12310.0 | nM | 4.91 | Growth inhibition of human HepG2 cells after 24 hrs by MTT assay | 29609121 |
| MDA-MB-231 | IC50 | = | 83880.0 | nM | 4.08 | Growth inhibition of human MDA-MB-231 cells after 24 hrs by MTT assay | 29609121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29609121 | 10.1016/j.ejmech.2018.03.072 | MCF7 | 1 |
| 29609121 | 10.1016/j.ejmech.2018.03.072 | HepG2 | 1 |
| 29609121 | 10.1016/j.ejmech.2018.03.072 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine