Compound Detail
CHEMBL3751985
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Basic Information
| ChEMBL ID | CHEMBL3751985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPAGEJODHNVJNM-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
189.2
MW (Da)
1.67
ALogP
3
HBA
2
HBD
63.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 3.83
Ki 1 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292 | Ki | 5.21 | 5.21 | 6100.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 3.83 | 3.7567 | 149000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Ki | = | 6100.0 | nM | 5.21 | Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by A... | 34143631 |
| Unchecked | Kd | = | 149000.0 | nM | 3.83 | Binding affinity to Bacillus anthracis PurE by Surface Plasmon Resonance analysi... | 26740153 |
| Unchecked | Kd | = | 170000.0 | nM | 3.77 | Binding affinity to Mycobacterium abscessus N-terminal His-tagged 3C protease li... | 31282680 |
| Unchecked | Kd | = | 214000.0 | nM | 3.67 | Binding affinity to Bacillus anthracis PurE by intrinsic tryptophan fluorescence... | 26740153 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26740153 | 10.1016/j.bmc.2015.12.029 | Unchecked | 3 |
| 31282680 | 10.1021/acs.jmedchem.9b00809 | Unchecked | 2 |
| 34143631 | 10.1021/acs.jmedchem.1c00024 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 1 |
| 34143631 | 10.1021/acs.jmedchem.1c00024 | Serine/threonine-protein kinase PAK 4 | 1 |
Data from ChEMBL 36 via Core Engine