Compound Detail
CHEMBL3916849
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Basic Information
| ChEMBL ID | CHEMBL3916849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMMILYKXNCVKOJ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
471.4
MW (Da)
3.99
ALogP
6
HBA
4
HBD
110.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.47
Kd 1 meas. best 7.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | Kd | 7.86 | 7.86 | 13.8 | 1 |
| MAP/microtubule affinity-regulating kinase 4 CHEMBL5754 | IC50 | 6.47 | 6.47 | 338.0 | 1 |
| Serine/threonine-protein kinase TBK1 CHEMBL5408 | IC50 | 5.63 | 5.63 | 2327.0 | 1 |
| MAP/microtubule affinity-regulating kinase 3 CHEMBL5600 | IC50 | 5.48 | 5.48 | 3333.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | Kd | = | 13.79 | nM | 7.86 | Further kinetic evaluation of compounds supplied by Sanofi against AuroraA withi... | - |
| MAP/microtubule affinity-regulating kinase 4 | IC50 | = | 338.0 | nM | 6.47 | Displacement of tracer K5 from NLuc fused MARK4 (unknown origin) expressed in HE... | 34333981 |
| Serine/threonine-protein kinase TBK1 | IC50 | = | 2327.0 | nM | 5.63 | Displacement of tracer K5 from NLuc fused TBK1 (unknown origin) expressed in HEK... | 34333981 |
| MAP/microtubule affinity-regulating kinase 3 | IC50 | = | 3333.0 | nM | 5.48 | Displacement of tracer K9 from NLuc fused MARK3 (unknown origin) expressed in HE... | 34333981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| - | 10.6019/CHEMBL3885741 | Aurora kinase A | 3 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 34333981 | 10.1021/acs.jmedchem.1c00440 | Serine/threonine-protein kinase TBK1 | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 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 | No relevant target | 1 |
| 34333981 | 10.1021/acs.jmedchem.1c00440 | ADMET | 1 |
| - | 10.6019/EOS300108 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine