Compound Detail
CHEMBL493650
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Basic Information
| ChEMBL ID | CHEMBL493650 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYDAXHYLQBNETF-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
256.2
MW (Da)
1.96
ALogP
5
HBA
1
HBD
84.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 5.58
IC50 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HaCaT CHEMBL614392 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 5.58 | 5.58 | 2610.0 | 1 |
| PC-3 CHEMBL390 | EC50 | 5.52 | 5.52 | 3000.0 | 1 |
| A549 CHEMBL392 | EC50 | 5.37 | 5.37 | 4310.0 | 1 |
| ADMET CHEMBL612558 | EC50 | 4.93 | 4.885 | 11700.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.4 | 4.4 | 40100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HaCaT | IC50 | = | 300.0 | nM | 6.52 | Antiproliferative activity against human HaCaT cells | 10479319 |
| MCF7 | EC50 | = | 2610.0 | nM | 5.58 | Antiproliferative activity against human MCF7 cells after 72 hrs by trypan blue ... | 19674905 |
| PC-3 | EC50 | = | 3000.0 | nM | 5.52 | Antiproliferative activity against human PC3 cells after 72 hrs by trypan blue e... | 19674905 |
| A549 | EC50 | = | 4310.0 | nM | 5.37 | Antiproliferative activity against human A549 cells after 72 hrs by trypan blue ... | 19674905 |
| ADMET | EC50 | = | 11700.0 | nM | 4.93 | Antiproliferative activity against human SVCT-M12 cells after 72 hrs by trypan b... | 19674905 |
| ADMET | EC50 | = | 14600.0 | nM | 4.84 | Antiproliferative activity against human Hs888Lu cells after 72 hrs by trypan bl... | 19674905 |
| Unchecked | IC50 | = | 40100.0 | nM | 4.4 | Inhibition of 12-O-tetradecanoylphorbol-13-acetate-induced EBV-early antigen act... | 19674905 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19674905 | 10.1016/j.bmc.2009.07.039 | ADMET | 5 |
| 19674905 | 10.1016/j.bmc.2009.07.039 | Unchecked | 5 |
| 10479319 | 10.1021/np990139r | HaCaT | 2 |
| 19674905 | 10.1016/j.bmc.2009.07.039 | MCF7 | 1 |
| 19674905 | 10.1016/j.bmc.2009.07.039 | PC-3 | 1 |
| 19674905 | 10.1016/j.bmc.2009.07.039 | A549 | 1 |
| 19674905 | 10.1016/j.bmc.2009.07.039 | Hepatocyte | 1 |
| 19674905 | 10.1016/j.bmc.2009.07.039 | Raji | 1 |
Data from ChEMBL 36 via Core Engine