Compound Detail
CHEMBL556798
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Basic Information
| ChEMBL ID | CHEMBL556798 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRAMPPKCUBOSQB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1196395 |
| Active Moiety | CHEMBL1196395 |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
3.89
ALogP
5
HBA
1
HBD
71.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.6 | 7.8667 | 2.5 | 3 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | IC50 | 6.74 | 6.74 | 183.0 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | IC50 | 5.68 | 5.68 | 2070.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 2.5 | nM | 8.6 | Inhibition of radio-isotope labeled MIP1-alpha binding to human recombinant CCR5 | 16821774 |
| C-C chemokine receptor type 5 | IC50 | = | 20.0 | nM | 7.7 | Antagonist activity against human recombinant CCR5 expressed in CHO cells assess... | 16821774 |
| C-C chemokine receptor type 5 | IC50 | = | 50.0 | nM | 7.3 | Antagonist activity at human CCR5 receptor overexpressed in CHO cells assessed a... | 20005712 |
| Sigma non-opioid intracellular receptor 1 | IC50 | = | 183.0 | nM | 6.74 | Binding affinity to sigma receptor | 16821774 |
| Muscarinic acetylcholine receptor M3 | IC50 | = | 2070.0 | nM | 5.68 | Binding affinity to muscarinic M3 receptor | 16821774 |
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 | Sigma non-opioid intracellular receptor 1 | 1 |
| 16821774 | 10.1021/jm060051s | Muscarinic acetylcholine receptor M3 | 1 |
| 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