Compound Detail
CHEMBL347547
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Basic Information
| ChEMBL ID | CHEMBL347547 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNEIJGDSFRHGMS-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
208.3
MW (Da)
3.08
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.61
Kd 1 meas. best 3.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 6.61 | 6.61 | 246.0 | 1 |
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 6.06 | 6.06 | 865.0 | 1 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 3.69 | 3.69 | 204000.0 | 1 |
| Tumor necrosis factor CHEMBL1825 | Kd | 3.52 | 3.52 | 300000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 246.0 | nM | 6.61 | Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorti... | 24900247 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 865.0 | nM | 6.06 | Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorti... | 24900247 |
| Tumor necrosis factor | IC50 | = | 204000.0 | nM | 3.69 | Inhibition of probe-5 binding to human TNFalpha (77 to 233 residues) at 1 nM by ... | 33378180 |
| Tumor necrosis factor | Kd | = | 300000.0 | nM | 3.52 | Binding affinity to biotinylated human TNFalpha trimer (77 to 233 residues) expr... | 33378180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33378180 | 10.1021/acs.jmedchem.0c01280 | Tumor necrosis factor | 5 |
| 19272678 | 10.1016/j.ejmech.2009.02.013 | Mycobacterium tuberculosis | 2 |
| 12639566 | 10.1016/s0960-894x(02)01035-1 | ADMET | 1 |
| 12639566 | 10.1016/s0960-894x(02)01035-1 | No relevant target | 1 |
| 9876115 | 10.1021/jm9804681 | Platelet-derived growth factor receptor beta | 1 |
| 9876115 | 10.1021/jm9804681 | Fibroblast growth factor receptor 1 | 1 |
| 24900247 | 10.1021/ml100071j | Unchecked | 1 |
| 24900247 | 10.1021/ml100071j | Cytochrome P450 11B1, mitochondrial | 1 |
| 24900247 | 10.1021/ml100071j | Cytochrome P450 11B2, mitochondrial | 1 |
| 24900247 | 10.1021/ml100071j | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 24900247 | 10.1021/ml100071j | Aromatase | 1 |
| 22098466 | 10.1021/jm201168g | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine