Compound Detail
CHEMBL1802329
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CCOCCN1CCN(C(=O)c2cnc(NCc3ccc(CNc4ncc(F)cn4)cc3)nc2C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL1802329 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKDAUWBQNJQYOP-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
562.6
MW (Da)
3.44
ALogP
9
HBA
2
HBD
108.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 8.27 | 8.27 | 5.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 | IC50 | = | 5.4 | nM | 8.27 | Antagonist activity at human CXCR4 expressed in human U87 cells expressing CD4 a... | 21105715 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21105715 | 10.1021/jm100786g | C-X-C chemokine receptor type 4 | 4 |
| 21105715 | 10.1021/jm100786g | C-C chemokine receptor type 5 | 1 |
| 21105715 | 10.1021/jm100786g | C-C chemokine receptor type 3 | 1 |
| 21105715 | 10.1021/jm100786g | MDA-MB-231 | 1 |
| 21105715 | 10.1021/jm100786g | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine