Compound Detail
CHEMBL502882
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL502882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJTLKLBSIFQKNT-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
6
PK Parameters
20
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
2.66
ALogP
5
HBA
0
HBD
67.2
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.51
Ki 2 meas. best 5.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 1 CHEMBL2892 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| Metabotropic glutamate receptor 1 CHEMBL3772 | IC50 | 8.25 | 8.245 | 5.6 | 2 |
| Histamine H1 receptor CHEMBL231 | Ki | 5.84 | 5.84 | 1451.4 | 1 |
| Metabotropic glutamate receptor 5 CHEMBL3227 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 5.09 | 5.09 | 8116.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 57.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 57.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 18.0 | % | Rattus norvegicus |
| F | 18.0 | % | Rattus norvegicus |
| T1/2 | 0.2 | hr | Rattus norvegicus |
| T1/2 | 0.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 1 | IC50 | = | 3.1 | nM | 8.51 | Antagonist activity at mouse mGluR1 expressed in CHO cells assessed as calcium f... | 18849168 |
| Metabotropic glutamate receptor 1 | IC50 | = | 5.6 | nM | 8.25 | Antagonist activity at human mGluR1 receptor expressed in CHO cell membranes ass... | 19692242 |
| Metabotropic glutamate receptor 1 | IC50 | = | 5.8 | nM | 8.24 | Antagonist activity at human mGluR1 expressed in CHO cells assessed as calcium f... | 18849168 |
| Histamine H1 receptor | Ki | = | 1451.44 | nM | 5.84 | PDSP Secondary Binding target: HRH1 - Compounds are tested at 10 uM concentratio... | - |
| Metabotropic glutamate receptor 5 | IC50 | = | 6200.0 | nM | 5.21 | Antagonist activity at human mGluR5 expressed in CHO cells assessed as calcium f... | 18849168 |
| Sigma intracellular receptor 2 | Ki | = | 8116.15 | nM | 5.09 | PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentrat... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5724696 | U2OS | 24 |
| - | 10.6019/CHEMBL5724696 | TERT-RPE1 | 12 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 10 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 10 |
| - | 10.6019/CHEMBL4689842 | U2OS | 9 |
| 18849168 | 10.1016/j.bmc.2008.09.060 | Unchecked | 5 |
| 18849168 | 10.1016/j.bmc.2008.09.060 | Mus musculus | 4 |
| 18849168 | 10.1016/j.bmc.2008.09.060 | Metabotropic glutamate receptor 1 | 3 |
| 19692242 | 10.1016/j.bmcl.2009.07.145 | Rattus norvegicus | 3 |
| 18849168 | 10.1016/j.bmc.2008.09.060 | Rattus norvegicus | 3 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | G-protein coupled receptor 35 | 2 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 2 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 2 |
| 18849168 | 10.1016/j.bmc.2008.09.060 | Liver microsomes | 2 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 2 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 2 |
Data from ChEMBL 36 via Core Engine