Compound Detail
CHEMBL4452195
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Basic Information
| ChEMBL ID | CHEMBL4452195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZMUDVNNINVFGY-KTKRTIGZSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
378.9
MW (Da)
6.16
ALogP
2
HBA
2
HBD
50.4
PSA (Ų)
0.52
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK293 CHEMBL614818 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
| HMEC-1 CHEMBL4296433 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK293 | IC50 | = | 6500.0 | nM | 5.19 | Antiproliferative activity against HEK293 cells incubated for 2 days by MTT assa... | 30878834 |
| HT-29 | IC50 | = | 12000.0 | nM | 4.92 | Antiproliferative activity against human HT-29 cells incubated for 2 days by MTT... | 30878834 |
| MCF7 | IC50 | = | 19000.0 | nM | 4.72 | Antiproliferative activity against human MCF7 cells incubated for 2 days by MTT ... | 30878834 |
| A549 | IC50 | = | 21000.0 | nM | 4.68 | Antiproliferative activity against human A549 cells incubated for 2 days by MTT ... | 30878834 |
| HeLa | IC50 | = | 22000.0 | nM | 4.66 | Antiproliferative activity against human HeLa cells incubated for 2 days by MTT ... | 30878834 |
| HMEC-1 | IC50 | = | 33000.0 | nM | 4.48 | Antiproliferative activity against HMEC1 cells incubated for 2 days by MTT assay | 30878834 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30878834 | 10.1016/j.ejmech.2019.03.012 | A549 | 5 |
| 30878834 | 10.1016/j.ejmech.2019.03.012 | HMEC-1 | 2 |
| 30878834 | 10.1016/j.ejmech.2019.03.012 | Vascular endothelial growth factor receptor 2 | 2 |
| 30878834 | 10.1016/j.ejmech.2019.03.012 | HT-29 | 1 |
| 30878834 | 10.1016/j.ejmech.2019.03.012 | MCF7 | 1 |
| 30878834 | 10.1016/j.ejmech.2019.03.012 | HeLa | 1 |
| 30878834 | 10.1016/j.ejmech.2019.03.012 | HEK293 | 1 |
| 30878834 | 10.1016/j.ejmech.2019.03.012 | Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine