Compound Detail
CHEMBL5173600
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Basic Information
| ChEMBL ID | CHEMBL5173600 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGOZQJNNPSXGNT-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
372.5
MW (Da)
4.70
ALogP
4
HBA
0
HBD
42.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI/ADR-RES CHEMBL613829 | IC50 | 6.05 | 5.585 | 900.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 5.88 | 5.88 | 1320.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.62 | 5.62 | 2390.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.62 | 5.62 | 2420.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.31 | 5.31 | 4880.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 4.44 | 4.44 | 36520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI/ADR-RES | IC50 | = | 900.0 | nM | 6.05 | Reversal of multidrug resistant activity in human MCF7/ADR cells after 48 hrs by... | 35339100 |
| MCF7 | IC50 | = | 1320.0 | nM | 5.88 | Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay | 35339100 |
| A549 | IC50 | = | 2390.0 | nM | 5.62 | Antiproliferative activity against human A549 cells after 48 hrs by MTT assay | 35339100 |
| MDA-MB-231 | IC50 | = | 2420.0 | nM | 5.62 | Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as... | 35339100 |
| HepG2 | IC50 | = | 4880.0 | nM | 5.31 | Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay | 35339100 |
| NCI/ADR-RES | IC50 | = | 7640.0 | nM | 5.12 | Antiproliferative activity against human MCF7/ADR cells after 48 hrs by MTT assa... | 35339100 |
| L02 | IC50 | = | 36520.0 | nM | 4.44 | Antiproliferative activity against human L02 cells after 48 hrs by MTT assay | 35339100 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35339100 | 10.1016/j.ejmech.2022.114300 | MCF7 | 17 |
| 35339100 | 10.1016/j.ejmech.2022.114300 | NCI/ADR-RES | 7 |
| 35339100 | 10.1016/j.ejmech.2022.114300 | ADMET | 6 |
| 35339100 | 10.1016/j.ejmech.2022.114300 | ATP-dependent translocase ABCB1 | 4 |
| 35339100 | 10.1016/j.ejmech.2022.114300 | Calf thymus DNA | 2 |
| 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 | MDA-MB-231 | 1 |
| 35339100 | 10.1016/j.ejmech.2022.114300 | L02 | 1 |
| 35339100 | 10.1016/j.ejmech.2022.114300 | DNA topoisomerase 1 | 1 |
| 35339100 | 10.1016/j.ejmech.2022.114300 | DNA topoisomerase 2-alpha | 1 |
| 35339100 | 10.1016/j.ejmech.2022.114300 | Unchecked | 1 |
| 35339100 | 10.1016/j.ejmech.2022.114300 | Danio rerio | 1 |
Data from ChEMBL 36 via Core Engine