Compound Detail
CHEMBL4282023
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Basic Information
| ChEMBL ID | CHEMBL4282023 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXQIORVSRCHODD-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
276.1
MW (Da)
3.70
ALogP
3
HBA
0
HBD
60.2
PSA (Ų)
0.36
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.8
Kd 1 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766 | Kd | 6.01 | 6.01 | 970.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.8 | 5.8 | 1590.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial | Kd | = | 970.0 | nM | 6.01 | Binding affinity to recombinant human N-terminal His6/Sumo-tagged PDK1 (29 to 43... | 30266541 |
| NCI-H1975 | IC50 | = | 1590.0 | nM | 5.8 | Antiproliferative activity against human NCI-H1975 cells assessed as inhibition ... | 30266541 |
| A549 | IC50 | = | 4000.0 | nM | 5.4 | Antiproliferative activity against human A549 cells assessed as inhibition of ce... | 30266541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30266541 | 10.1016/j.bmcl.2018.09.026 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial | 9 |
| 30266541 | 10.1016/j.bmcl.2018.09.026 | NCI-H1975 | 4 |
| 30266541 | 10.1016/j.bmcl.2018.09.026 | A549 | 4 |
| 30266541 | 10.1016/j.bmcl.2018.09.026 | NCI-H1650 | 3 |
| 30266541 | 10.1016/j.bmcl.2018.09.026 | Epidermal growth factor receptor | 1 |
| 30266541 | 10.1016/j.bmcl.2018.09.026 | RAC-alpha serine/threonine-protein kinase | 1 |
| 30266541 | 10.1016/j.bmcl.2018.09.026 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine