Compound Detail
CHEMBL4456138
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O=C1O[C@H]([C@@H](O)Cn2cc(-c3cc(F)cc(F)c3)nn2)C(OCc2ccccc2)=C1OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4456138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIJQXWJJUAQQJA-LOSJGSFVSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
519.5
MW (Da)
4.15
ALogP
8
HBA
1
HBD
95.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 4.93 | 4.93 | 11610.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.56 | 4.56 | 27730.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.39 | 4.39 | 40770.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.38 | 4.38 | 41240.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.32 | 4.32 | 48240.0 | 1 |
| CFPAC-1 CHEMBL613506 | IC50 | 4.21 | 4.21 | 62370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 11610.0 | nM | 4.93 | Antiproliferative activity against human HepG2 cells assessed as reduction in ce... | 31586832 |
| MCF7 | IC50 | = | 27730.0 | nM | 4.56 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 31586832 |
| HeLa | IC50 | = | 40770.0 | nM | 4.39 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 31586832 |
| A549 | IC50 | = | 41240.0 | nM | 4.38 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 31586832 |
| HCT-116 | IC50 | = | 48240.0 | nM | 4.32 | Antiproliferative activity against human HCT116cells assessed as reduction in ce... | 31586832 |
| CFPAC-1 | IC50 | = | 62370.0 | nM | 4.21 | Antiproliferative activity against human CFPAC-1 cells assessed as reduction in ... | 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