Compound Detail
CHEMBL540366
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Basic Information
| ChEMBL ID | CHEMBL540366 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAFXCXGMNHARKK-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1190217 |
| Active Moiety | CHEMBL1190217 |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
443.6
MW (Da)
2.97
ALogP
5
HBA
1
HBD
71.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 7.7 | 7.0733 | 20.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of radio-isotope labeled MIP1-alpha binding to human recombinant CCR5 | 16821774 |
| C-C chemokine receptor type 5 | IC50 | = | 170.0 | nM | 6.77 | Antagonist activity against human recombinant CCR5 expressed in CHO cells assess... | 16821774 |
| C-C chemokine receptor type 5 | IC50 | = | 180.0 | nM | 6.75 | Antagonist activity at human CCR5 receptor overexpressed in CHO cells assessed a... | 20005712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16821774 | 10.1021/jm060051s | C-X-C chemokine receptor type 4 | 2 |
| 16821774 | 10.1021/jm060051s | C-C chemokine receptor type 2 | 2 |
| 16821774 | 10.1021/jm060051s | C-C chemokine receptor type 5 | 2 |
| 16821774 | 10.1021/jm060051s | Human immunodeficiency virus 1 | 1 |
| 20005712 | 10.1016/j.bmcl.2009.11.018 | C-C chemokine receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine