Compound Detail
CHEMBL76426
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Basic Information
| ChEMBL ID | CHEMBL76426 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOLOMULCAJQEIG-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
314.3
MW (Da)
2.89
ALogP
6
HBA
2
HBD
89.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Neutrophil CHEMBL613710 | IC50 | 5.48 | 4.84 | 3330.0 | 3 |
| RAW264.7 CHEMBL612557 | IC50 | 5.3 | 5.035 | 5000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 19.0 | nM | 7.72 | Inhibition of human CYP1B1 expressed in Escherichia coli DH5alpha coexpressing h... | 28458135 |
| Neutrophil | IC50 | = | 3330.0 | nM | 5.48 | Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... | 23871908 |
| RAW264.7 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of LPS-stimulated nitric oxide production in mouse RAW264.7 cells by ... | 27955927 |
| Neutrophil | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... | 23871908 |
| RAW264.7 | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of LPS/INF-gamma-stimulated nitric oxide production in mouse RAW264.7... | 27955927 |
| Neutrophil | IC50 | = | 57600.0 | nM | 4.24 | Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... | 23871908 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23871908 | 10.1016/j.ejmech.2013.06.019 | Neutrophil | 4 |
| 27955927 | 10.1016/j.bmc.2016.11.055 | Mus musculus | 2 |
| 27955927 | 10.1016/j.bmc.2016.11.055 | RAW264.7 | 2 |
| 9632366 | 10.1021/jm970842h | Panel NCI-60 (60 carcinoma cell lines) | 1 |
| 469554 | 10.1021/np50001a002 | L1210 | 1 |
| 14510616 | 10.1021/np030020p | RBL-2H3 | 1 |
| 14510616 | 10.1021/np030020p | ADMET | 1 |
| 23871908 | 10.1016/j.ejmech.2013.06.019 | ADMET | 1 |
| 24368208 | 10.1016/j.ejmech.2013.11.030 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 28458135 | 10.1016/j.ejmech.2017.04.042 | Cytochrome P450 1B1 | 1 |
| 30067035 | 10.1021/acs.jnatprod.8b00161 | HUVEC | 1 |
| 32364726 | 10.1021/acs.jnatprod.0c00014 | Fructose-1,6-bisphosphatase 1 | 1 |
Data from ChEMBL 36 via Core Engine