Compound Detail
CHEMBL5170317
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Basic Information
| ChEMBL ID | CHEMBL5170317 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQWBNHUCJUVEKN-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
414.4
MW (Da)
4.41
ALogP
7
HBA
0
HBD
100.2
PSA (Ų)
0.22
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.03 | 5.03 | 9340.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.94 | 4.94 | 11390.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.91 | 4.91 | 12180.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.85 | 4.85 | 14260.0 | 1 |
| NCI/ADR-RES CHEMBL613829 | IC50 | 4.74 | 4.74 | 18270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 9340.0 | nM | 5.03 | Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay | 35339100 |
| MDA-MB-231 | IC50 | = | 11390.0 | nM | 4.94 | Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as... | 35339100 |
| A549 | IC50 | = | 12180.0 | nM | 4.91 | Antiproliferative activity against human A549 cells after 48 hrs by MTT assay | 35339100 |
| HepG2 | IC50 | = | 14260.0 | nM | 4.85 | Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay | 35339100 |
| NCI/ADR-RES | IC50 | = | 18270.0 | nM | 4.74 | Antiproliferative activity against human MCF7/ADR cells after 48 hrs by MTT assa... | 35339100 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35339100 | 10.1016/j.ejmech.2022.114300 | A549 | 1 |
| 35339100 | 10.1016/j.ejmech.2022.114300 | HepG2 | 1 |
| 35339100 | 10.1016/j.ejmech.2022.114300 | MCF7 | 1 |
| 35339100 | 10.1016/j.ejmech.2022.114300 | NCI/ADR-RES | 1 |
| 35339100 | 10.1016/j.ejmech.2022.114300 | MDA-MB-231 | 1 |
| 35339100 | 10.1016/j.ejmech.2022.114300 | L02 | 1 |
Data from ChEMBL 36 via Core Engine