Compound Detail
CHEMBL2205803
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Basic Information
| ChEMBL ID | CHEMBL2205803 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHXOPVFYZBGQGA-UHFFFAOYSA-N |
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
236.2
MW (Da)
2.41
ALogP
4
HBA
0
HBD
59.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.32
EC50 2 meas. best 4.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 1 CHEMBL2413 | IC50 | 5.32 | 5.31 | 4800.0 | 2 |
| C-C chemokine receptor type 1 CHEMBL2413 | EC50 | 4.9 | 4.895 | 12589.2 | 2 |
| No relevant target CHEMBL2362975 | IC50 | 4.2 | 4.195 | 63095.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 1 | IC50 | = | 4800.0 | nM | 5.32 | Displacement of [125I]-CCL3 from human CCR1 transfected in COS7 cells coexpressi... | 22957890 |
| C-C chemokine receptor type 1 | IC50 | = | 5011.87 | nM | 5.3 | Displacement of [125I]-CCL3 from human CCR1 transfected in COS7 cells coexpressi... | 22957890 |
| C-C chemokine receptor type 1 | EC50 | = | 12589.25 | nM | 4.9 | Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chime... | 22957890 |
| C-C chemokine receptor type 1 | EC50 | = | 13000.0 | nM | 4.89 | Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chime... | 22957890 |
| No relevant target | IC50 | = | 63095.73 | nM | 4.2 | Binding affinity to Zn(II) after 2 hrs using FluoZin-3 by fuorescence assay | 22957890 |
| No relevant target | IC50 | = | 64000.0 | nM | 4.19 | Binding affinity to Zn(II) after 2 hrs using FluoZin-3 by fuorescence assay | 22957890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22957890 | 10.1021/jm301121j | C-C chemokine receptor type 1 | 7 |
| 22957890 | 10.1021/jm301121j | C-C chemokine receptor type 5 | 5 |
| 22957890 | 10.1021/jm301121j | C-C chemokine receptor type 8 | 2 |
| 22957890 | 10.1021/jm301121j | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine