Compound Detail
CHEMBL4468753
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Basic Information
| ChEMBL ID | CHEMBL4468753 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWCQMRJJBSDRNE-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
212.2
MW (Da)
0.77
ALogP
6
HBA
1
HBD
82.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.8
IC50 1 meas. best 6.28
Kd 1 meas. best 6.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292 | Kd | 6.87 | 6.87 | 134.1 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292 | IC50 | 6.28 | 6.28 | 524.8 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 4.8 | 4.8 | 15848.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 7.3 | 10^6/M/s | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Kd | = | 134.1 | nM | 6.87 | Binding affinity to biotinylated DYRK1A (unknown origin) expressed in Escherichi... | 34342227 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A | IC50 | = | 524.81 | nM | 6.28 | Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expr... | 34342227 |
| Trypanosoma brucei brucei | EC50 | = | 15848.93 | nM | 4.8 | Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 blood str... | 31846577 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34342227 | 10.1021/acs.jmedchem.1c01115 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 4 |
| 31846577 | 10.1021/acs.jmedchem.9b01741 | ADMET | 3 |
| 31846577 | 10.1021/acs.jmedchem.9b01741 | No relevant target | 2 |
| 31846577 | 10.1021/acs.jmedchem.9b01741 | Trypanosoma brucei brucei | 1 |
| 31846577 | 10.1021/acs.jmedchem.9b01741 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine