Compound Detail
CHEMBL3763993
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Basic Information
| ChEMBL ID | CHEMBL3763993 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQLZGQUKWNQYPH-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
233.4
MW (Da)
1.28
ALogP
3
HBA
1
HBD
32.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 3.88
IC50 2 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein arginine N-methyltransferase 6 CHEMBL1275221 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
| Choline kinase alpha CHEMBL3117 | IC50 | 4.06 | 4.06 | 87000.0 | 1 |
| Choline kinase alpha CHEMBL3117 | Kd | 3.88 | 3.88 | 132000.0 | 1 |
| Neutrophil cytosol factor 1 CHEMBL1613743 | Kd | 3.38 | 3.38 | 418000.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Kd | 3.31 | 3.31 | 490000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein arginine N-methyltransferase 6 | IC50 | = | 24000.0 | nM | 4.62 | Inhibition of N-terminal hexa-His tagged human PRMT6 expressed in Sf9 cells usin... | 26824386 |
| Choline kinase alpha | IC50 | = | 87000.0 | nM | 4.06 | Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using c... | 26700752 |
| Choline kinase alpha | Kd | = | 132000.0 | nM | 3.88 | Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) b... | 26700752 |
| Neutrophil cytosol factor 1 | Kd | = | 418000.0 | nM | 3.38 | Binding affinity to immobilized recombinant human His-tagged p47phox SH3A-B doma... | 31922756 |
| Carbonic anhydrase 2 | Kd | = | 490000.0 | nM | 3.31 | Binding affinity to carbonic anhydrase2 (unknown origin) by surface plasmon reso... | 26700752 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31922756 | 10.1021/acs.jmedchem.9b01492 | Neutrophil cytosol factor 1 | 11 |
| 26700752 | 10.1021/acs.jmedchem.5b01552 | Choline kinase alpha | 2 |
| 26700752 | 10.1021/acs.jmedchem.5b01552 | Carbonic anhydrase 2 | 1 |
| 26824386 | 10.1021/acs.jmedchem.5b01772 | Protein arginine N-methyltransferase 6 | 1 |
Data from ChEMBL 36 via Core Engine