Compound Detail
CHEMBL153064
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Basic Information
| ChEMBL ID | CHEMBL153064 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRQZHMHHZLRXOO-UHFFFAOYSA-N |
3
Targets
6
Activities
3
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
204.2
MW (Da)
1.70
ALogP
4
HBA
1
HBD
67.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.73
IC50 2 meas. best 4.34
Ki 2 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | EC50 | 5.73 | 5.73 | 1880.0 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 5.38 | 5.38 | 4140.0 | 1 |
| Macrophage migration inhibitory factor CHEMBL2085 | Ki | 5.37 | 5.37 | 4300.0 | 2 |
| Macrophage migration inhibitory factor CHEMBL2085 | IC50 | 4.34 | 4.34 | 45200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 28.18 | mL.min-1.g-1 | Homo sapiens |
| CL | 150.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 4 | EC50 | = | 1880.0 | nM | 5.73 | PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin... | - |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 4140.0 | nM | 5.38 | PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 agonists: Cell... | - |
| Macrophage migration inhibitory factor | Ki | = | 4300.0 | nM | 5.37 | Inhibitory activity against tautomerase macrophage migration inhibitory factor (... | 11170644 |
| Macrophage migration inhibitory factor | Ki | = | 4300.0 | nM | 5.37 | Inhibition of human recombinant MIF tautomerase | 19090668 |
| Macrophage migration inhibitory factor | IC50 | = | 45200.0 | nM | 4.34 | Inhibition of human MIF tautomerase activity | 20639113 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 3 |
| 20639113 | 10.1016/j.bmc.2010.05.010 | Macrophage migration inhibitory factor | 2 |
| 21138273 | 10.1021/jm101104z | 11-beta-hydroxysteroid dehydrogenase 1 | 2 |
| 21138273 | 10.1021/jm101104z | 11-beta-hydroxysteroid dehydrogenase type 2 | 2 |
| 11170644 | 10.1021/jm000386o | Macrophage migration inhibitory factor | 1 |
| 19090668 | 10.1021/jm801100v | Macrophage migration inhibitory factor | 1 |
| 21872365 | 10.1016/j.ejmech.2011.07.017 | Amine oxidase [flavin-containing] A | 1 |
| 21872365 | 10.1016/j.ejmech.2011.07.017 | Amine oxidase [flavin-containing] B | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 27810240 | 10.1016/j.bmcl.2016.10.056 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine