Compound Detail
CHEMBL3603853
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Basic Information
| ChEMBL ID | CHEMBL3603853 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQFMGFCVDBEMQE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
549.4
MW (Da)
3.78
ALogP
6
HBA
4
HBD
111.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Serine/threonine-protein kinase ULK1 CHEMBL6006 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
| Serine/threonine-protein kinase ULK2 CHEMBL5435 | IC50 | 6.7 | 6.7 | 200.0 | 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 | IC50 | = | 56.0 | nM | 7.25 | Inhibition of recombinant PDK1 (unknown origin) using PDK1tide substrate incubat... | 26275681 |
| Serine/threonine-protein kinase ULK1 | IC50 | = | 67.0 | nM | 7.17 | Inhibition of SUMO-tagged ULK1 (unknown origin) kinase domain expressed in KRX c... | 26275681 |
| Serine/threonine-protein kinase ULK2 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of SUMO-tagged ULK2 (unknown origin) kinase domain expressed in KRX c... | 26275681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26275681 | 10.1016/j.bmc.2015.07.034 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial | 1 |
| 26275681 | 10.1016/j.bmc.2015.07.034 | Serine/threonine-protein kinase ULK2 | 1 |
| 26275681 | 10.1016/j.bmc.2015.07.034 | Serine/threonine-protein kinase ULK1 | 1 |
| 26275681 | 10.1016/j.bmc.2015.07.034 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine