Compound Detail
CHEMBL1090548
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Cc1cccc(C(=O)N2CCC(CCN3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL1090548 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVWKTZGDVFHHDW-RUZDIDTESA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
544.6
MW (Da)
3.88
ALogP
4
HBA
2
HBD
81.8
PSA (Ų)
0.53
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 6.12 | 6.025 | 750.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 750.0 | nM | 6.12 | Antagonist activity at human CCR2B receptor expressed in HEK293 cells assessed a... | 20223662 |
| C-C chemokine receptor type 2 | IC50 | = | 1180.0 | nM | 5.93 | Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA ce... | 20223662 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20223662 | 10.1016/j.bmcl.2010.02.072 | C-C chemokine receptor type 2 | 2 |
Data from ChEMBL 36 via Core Engine