Compound Detail
CHEMBL4536518
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CO/N=C1\C(=O)N(CCOCCn2cc(CN3C(=O)/C(=N\OC)c4ccccc43)nn2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL4536518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJTFIGZNPMPKOA-YNQDYZLWSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
503.5
MW (Da)
1.59
ALogP
10
HBA
0
HBD
123.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| MCF7-DOX CHEMBL614326 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DU-145 | IC50 | = | 180.0 | nM | 6.75 | Antiproliferative activity against human DU145 cells by SRB assay | 31546197 |
| HeLa | IC50 | = | 180.0 | nM | 6.75 | Antiproliferative activity against human HeLa cells by SRB assay | 31546197 |
| HepG2 | IC50 | = | 180.0 | nM | 6.75 | Antiproliferative activity against human HepG2 cells by SRB assay | 31546197 |
| A549 | IC50 | = | 180.0 | nM | 6.75 | Antiproliferative activity against human A549 cells by SRB assay | 31546197 |
| SK-OV-3 | IC50 | = | 180.0 | nM | 6.75 | Antiproliferative activity against human SKOV3 cells by SRB assay | 31546197 |
| MCF7 | IC50 | = | 180.0 | nM | 6.75 | Antiproliferative activity against human MCF7 cells by SRB assay | 31546197 |
| MCF7-DOX | IC50 | = | 180.0 | nM | 6.75 | Antiproliferative activity against human MCF7/Dox cells by SRB assay | 31546197 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31546197 | 10.1016/j.ejmech.2019.111700 | DU-145 | 2 |
| 31546197 | 10.1016/j.ejmech.2019.111700 | HeLa | 2 |
| 31546197 | 10.1016/j.ejmech.2019.111700 | HepG2 | 2 |
| 31546197 | 10.1016/j.ejmech.2019.111700 | A549 | 2 |
| 31546197 | 10.1016/j.ejmech.2019.111700 | SK-OV-3 | 2 |
| 31546197 | 10.1016/j.ejmech.2019.111700 | MCF7 | 2 |
| 31546197 | 10.1016/j.ejmech.2019.111700 | MCF7-DOX | 2 |
Data from ChEMBL 36 via Core Engine