Compound Detail
CHEMBL4291759
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Basic Information
| ChEMBL ID | CHEMBL4291759 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFYSSVTXBUWCMB-UHFFFAOYSA-N |
6
Targets
6
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
281.1
MW (Da)
4.05
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.96
EC50 1 meas. best 5.42
Kd 1 meas. best 4.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A-375 CHEMBL613859 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.86 | 5.86 | 1380.0 | 1 |
| NCI-H1650 CHEMBL1075518 | IC50 | 5.65 | 5.65 | 2250.0 | 1 |
| BEAS-2B CHEMBL4296403 | IC50 | 5.56 | 5.56 | 2780.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.42 | 5.42 | 3800.0 | 1 |
| 3-phosphoinositide-dependent protein kinase 1 CHEMBL2534 | Kd | 4.87 | 4.87 | 13400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-375 | IC50 | = | 1100.0 | nM | 5.96 | Cytotoxicity against human A375 cells assessed as decrease in cell viability aft... | 29890389 |
| MCF7 | IC50 | = | 1380.0 | nM | 5.86 | Cytotoxicity against human MCF7 cells assessed as decrease in cell viability aft... | 29890389 |
| NCI-H1650 | IC50 | = | 2250.0 | nM | 5.65 | Cytotoxicity against human NCI-H1650 cells assessed as decrease in cell viabilit... | 29890389 |
| BEAS-2B | IC50 | = | 2780.0 | nM | 5.56 | Cytotoxicity against human BEAS2B cells assessed as decrease in cell viability a... | 29890389 |
| Unchecked | EC50 | = | 3800.0 | nM | 5.42 | Inhibition of porcine heart PDK1 assessed as ATP consumption after 3 mins | 29890389 |
| 3-phosphoinositide-dependent protein kinase 1 | Kd | = | 13400.0 | nM | 4.87 | Binding affinity to PDK1 (unknown origin) | 29890389 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29890389 | 10.1016/j.ejmech.2018.06.012 | 3-phosphoinositide-dependent protein kinase 1 | 2 |
| 29890389 | 10.1016/j.ejmech.2018.06.012 | RAC-alpha serine/threonine-protein kinase | 2 |
| 29890389 | 10.1016/j.ejmech.2018.06.012 | MCF7 | 2 |
| 29890389 | 10.1016/j.ejmech.2018.06.012 | A-375 | 2 |
| 29890389 | 10.1016/j.ejmech.2018.06.012 | NCI-H1650 | 2 |
| 29890389 | 10.1016/j.ejmech.2018.06.012 | BEAS-2B | 2 |
| 29890389 | 10.1016/j.ejmech.2018.06.012 | Unchecked | 2 |
| 29890389 | 10.1016/j.ejmech.2018.06.012 | Mitogen-activated protein kinase 3 | 1 |
Data from ChEMBL 36 via Core Engine