Compound Detail
CHEMBL557150
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Basic Information
| ChEMBL ID | CHEMBL557150 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPKLSYUXWNQNIU-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1196469 |
| Active Moiety | CHEMBL1196469 |
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
463.6
MW (Da)
4.60
ALogP
4
HBA
1
HBD
61.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 7.77 | 6.79 | 17.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of radio-isotope labeled MIP1-alpha binding to human recombinant CCR5 | 16821774 |
| C-C chemokine receptor type 5 | IC50 | = | 500.0 | nM | 6.3 | Antagonist activity against human recombinant CCR5 expressed in CHO cells assess... | 16821774 |
| C-C chemokine receptor type 5 | IC50 | = | 500.0 | nM | 6.3 | Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as in... | 20542438 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16821774 | 10.1021/jm060051s | C-C chemokine receptor type 2 | 3 |
| 16821774 | 10.1021/jm060051s | C-X-C chemokine receptor type 4 | 2 |
| 16821774 | 10.1021/jm060051s | C-C chemokine receptor type 5 | 2 |
| 16821774 | 10.1021/jm060051s | Human immunodeficiency virus 1 | 1 |
| 20542438 | 10.1016/j.bmc.2010.05.057 | C-C chemokine receptor type 5 | 1 |
| 20542438 | 10.1016/j.bmc.2010.05.057 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine