Compound Detail
CHEMBL237830
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 | CHEMBL237830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBVFRXIGQQRMEF-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
290.4
MW (Da)
3.70
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.52
IC50 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | EC50 | 9.52 | 9.52 | 0.3 | 2 |
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 9.52 | 9.13 | 0.3 | 2 |
| MDA-MB-231 CHEMBL400 | EC50 | 8.28 | 8.28 | 5.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 | EC50 | = | 0.3 | nM | 9.52 | Displacement of biotinylated TN14003 from CXCR4 in MDA-MB-231 cells | 17958344 |
| C-X-C chemokine receptor type 4 | EC50 | = | 0.3 | nM | 9.52 | Antagonist activity at CXCR4 (unknown origin) expressed in human HEK293FT cells | 38879970 |
| C-X-C chemokine receptor type 4 | IC50 | = | 0.3 | nM | 9.52 | Binding affinity to CXCR4 in human MDA-MB-231 cells preincubated for 15 mins fol... | 28826086 |
| C-X-C chemokine receptor type 4 | IC50 | = | 1.8 | nM | 8.74 | Antagonist activity at human CXCR4 expressed in human U87 cells expressing CD4 a... | 21105715 |
| MDA-MB-231 | EC50 | = | 5.2 | nM | 8.28 | Inhibition of SDF1-mediated invasion of human MDA-MB-231 cells | 17958344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5058564 | HEK-293T | 6 |
| - | 10.6019/CHEMBL5058564 | Fibroblast | 5 |
| 21105715 | 10.1021/jm100786g | C-X-C chemokine receptor type 4 | 4 |
| - | 10.6019/CHEMBL5058564 | U2OS | 4 |
| 17958344 | 10.1021/jm070679i | C-X-C chemokine receptor type 4 | 3 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 2 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 2 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 2 |
| 30514601 | 10.1016/j.bmcl.2018.11.052 | C-X-C chemokine receptor type 4 | 2 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 2 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 2 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 2 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 2 |
| - | 10.6019/CHEMBL5209801 | G-protein coupled receptor 35 | 2 |
Data from ChEMBL 36 via Core Engine