Compound Detail
CHEMBL2036748
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Basic Information
| ChEMBL ID | CHEMBL2036748 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXBGDMYNCLFGDV-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
385.3
MW (Da)
3.48
ALogP
3
HBA
1
HBD
38.8
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.77
Ki 1 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 6.77 | 6.39 | 170.0 | 2 |
| C-C chemokine receptor type 2 CHEMBL4015 | Ki | 6.4 | 6.4 | 400.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 170.0 | nM | 6.77 | Displacement of 125I-MCP1 from human CCR2 receptor expressed in human THP-1 cell... | 22608963 |
| C-C chemokine receptor type 2 | Ki | = | 400.0 | nM | 6.4 | Displacement of 125I-MCP1 from human CCR2 receptor expressed in human HEK cell m... | 22608963 |
| C-C chemokine receptor type 2 | IC50 | = | 965.0 | nM | 6.01 | Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assess... | 22608963 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of human ERG | 22608963 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22608963 | 10.1016/j.bmcl.2012.04.118 | C-C chemokine receptor type 2 | 3 |
| 22608963 | 10.1016/j.bmcl.2012.04.118 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine