Compound Detail
CHEMBL4440444
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COc1ccc(-c2cn(C[C@H](O)[C@H]3OC(=O)C(OCc4ccccc4)=C3OCc3ccccc3)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL4440444 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMSRCYJLRFIISZ-IZZNHLLZSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
513.5
MW (Da)
3.89
ALogP
9
HBA
1
HBD
104.9
PSA (Ų)
0.30
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 4.79 | 4.79 | 16390.0 | 1 |
| CFPAC-1 CHEMBL613506 | IC50 | 4.58 | 4.58 | 26020.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.55 | 4.55 | 28270.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.33 | 4.33 | 46430.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 4.24 | 4.24 | 58220.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.0 | 4.0 | 99730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 16390.0 | nM | 4.79 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 31586832 |
| CFPAC-1 | IC50 | = | 26020.0 | nM | 4.58 | Antiproliferative activity against human CFPAC-1 cells assessed as reduction in ... | 31586832 |
| A549 | IC50 | = | 28270.0 | nM | 4.55 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 31586832 |
| HepG2 | IC50 | = | 46430.0 | nM | 4.33 | Antiproliferative activity against human HepG2 cells assessed as reduction in ce... | 31586832 |
| SW-620 | IC50 | = | 58220.0 | nM | 4.24 | Antiproliferative activity against human SW620 cells assessed as reduction in ce... | 31586832 |
| MCF7 | IC50 | = | 99730.0 | nM | 4.0 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 31586832 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31586832 | 10.1016/j.ejmech.2019.111739 | HFF | 1 |
| 31586832 | 10.1016/j.ejmech.2019.111739 | SW-620 | 1 |
| 31586832 | 10.1016/j.ejmech.2019.111739 | MCF7 | 1 |
| 31586832 | 10.1016/j.ejmech.2019.111739 | HepG2 | 1 |
| 31586832 | 10.1016/j.ejmech.2019.111739 | HeLa | 1 |
| 31586832 | 10.1016/j.ejmech.2019.111739 | HCT-116 | 1 |
| 31586832 | 10.1016/j.ejmech.2019.111739 | CFPAC-1 | 1 |
| 31586832 | 10.1016/j.ejmech.2019.111739 | A549 | 1 |
Data from ChEMBL 36 via Core Engine