Compound Detail
CHEMBL457821
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Basic Information
| ChEMBL ID | CHEMBL457821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEXPKGWBRBLIIC-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
270.2
MW (Da)
2.58
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.3
Ki 1 meas. best 4.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA polymerase eta CHEMBL5542 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Neutrophil CHEMBL613710 | IC50 | 5.0 | 4.66 | 10000.0 | 3 |
| Seed linoleate 13S-lipoxygenase-1 CHEMBL4586 | Ki | 4.02 | 4.02 | 95400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 0.1833 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA polymerase eta | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residue... | 36621139 |
| Neutrophil | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... | 23871908 |
| Neutrophil | IC50 | = | 15800.0 | nM | 4.8 | Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... | 23871908 |
| Neutrophil | IC50 | = | 65400.0 | nM | 4.18 | Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... | 23871908 |
| Seed linoleate 13S-lipoxygenase-1 | Ki | = | 95400.0 | nM | 4.02 | Uncompetitive inhibition of soybean LOX-1 using linoleic acid as substrate prein... | 24368208 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24368208 | 10.1016/j.ejmech.2013.11.030 | Seed linoleate 13S-lipoxygenase-1 | 6 |
| 23871908 | 10.1016/j.ejmech.2013.06.019 | Neutrophil | 4 |
| 36621139 | 10.1016/j.ejmech.2022.115044 | ADMET | 2 |
| 23871908 | 10.1016/j.ejmech.2013.06.019 | ADMET | 1 |
| 24368208 | 10.1016/j.ejmech.2013.11.030 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 32883638 | 10.1016/j.ejmech.2020.112754 | Unchecked | 1 |
| 36621139 | 10.1016/j.ejmech.2022.115044 | DNA polymerase eta | 1 |
| 36621139 | 10.1016/j.ejmech.2022.115044 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine