Compound Detail
CHEMBL4061540
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Basic Information
| ChEMBL ID | CHEMBL4061540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXSIVSWCSPREMS-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
228.2
MW (Da)
2.36
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 4.87 | 4.87 | 13400.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.62 | 4.62 | 23800.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.36 | 4.36 | 43500.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.36 | 4.36 | 43800.0 | 1 |
| COLO 320 CHEMBL614257 | IC50 | 4.27 | 4.27 | 53700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 13400.0 | nM | 4.87 | Antiproliferative activity against human MCF7 cells after 48 hrs by CCK8 assay | 28376372 |
| HepG2 | IC50 | = | 23800.0 | nM | 4.62 | Antiproliferative activity against human HepG2 cells after 48 hrs by CCK8 assay | 28376372 |
| MDA-MB-231 | IC50 | = | 43800.0 | nM | 4.36 | Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by CCK8 a... | 28376372 |
| K562 | IC50 | = | 43500.0 | nM | 4.36 | Antiproliferative activity against human K562 cells after 48 hrs by CCK8 assay | 28376372 |
| COLO 320 | IC50 | = | 53700.0 | nM | 4.27 | Antiproliferative activity against human COLO320 cells after 48 hrs by CCK8 assa... | 28376372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28376372 | 10.1016/j.ejmech.2017.03.068 | MDA-MB-231 | 1 |
| 28376372 | 10.1016/j.ejmech.2017.03.068 | MCF7 | 1 |
| 28376372 | 10.1016/j.ejmech.2017.03.068 | HepG2 | 1 |
| 28376372 | 10.1016/j.ejmech.2017.03.068 | K562 | 1 |
| 28376372 | 10.1016/j.ejmech.2017.03.068 | COLO 320 | 1 |
Data from ChEMBL 36 via Core Engine