Compound Detail
CHEMBL5090046
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Basic Information
| ChEMBL ID | CHEMBL5090046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQKQQLKFPBCSDP-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
4.44
ALogP
6
HBA
4
HBD
111.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase 17A CHEMBL4525 | IC50 | 7.24 | 7.24 | 58.2 | 1 |
| MAP/microtubule affinity-regulating kinase 4 CHEMBL5754 | IC50 | 6.29 | 6.29 | 509.0 | 1 |
| MAP/microtubule affinity-regulating kinase 3 CHEMBL5600 | IC50 | 5.7 | 5.7 | 2001.0 | 1 |
| Serine/threonine-protein kinase TBK1 CHEMBL5408 | IC50 | 5.59 | 5.59 | 2580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase 17A | IC50 | = | 58.2 | nM | 7.24 | Displacement of tracer K9 from NLuc fused DRAK1 (unknown origin) expressed in HE... | 34333981 |
| MAP/microtubule affinity-regulating kinase 4 | IC50 | = | 509.0 | nM | 6.29 | Displacement of tracer K5 from NLuc fused MARK4 (unknown origin) expressed in HE... | 34333981 |
| MAP/microtubule affinity-regulating kinase 3 | IC50 | = | 2001.0 | nM | 5.7 | Displacement of tracer K9 from NLuc fused MARK3 (unknown origin) expressed in HE... | 34333981 |
| Serine/threonine-protein kinase TBK1 | IC50 | = | 2580.0 | nM | 5.59 | Displacement of tracer K5 from NLuc fused TBK1 (unknown origin) expressed in HEK... | 34333981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34333981 | 10.1021/acs.jmedchem.1c00440 | Serine/threonine-protein kinase 17A | 2 |
| 34333981 | 10.1021/acs.jmedchem.1c00440 | MAP/microtubule affinity-regulating kinase 3 | 1 |
| 34333981 | 10.1021/acs.jmedchem.1c00440 | MAP/microtubule affinity-regulating kinase 4 | 1 |
| 34333981 | 10.1021/acs.jmedchem.1c00440 | Serine/threonine-protein kinase TBK1 | 1 |
| 34333981 | 10.1021/acs.jmedchem.1c00440 | No relevant target | 1 |
| 34333981 | 10.1021/acs.jmedchem.1c00440 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine