Compound Detail
CHEMBL85086
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CCN(C(=O)OCc1ccccc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL85086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXGGAWLLOZVQTA-GDLZYMKVSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
563.8
MW (Da)
5.60
ALogP
5
HBA
0
HBD
70.2
PSA (Ų)
0.29
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.7 | 8.5625 | 2.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chi... | 11549450 |
| C-C chemokine receptor type 5 | IC50 | = | 2.0 | nM | 8.7 | Inhibitory concentration against human C-C chemokine receptor type 5 in CHO cell... | 15686896 |
| C-C chemokine receptor type 5 | IC50 | = | 1.995 | nM | 8.7 | Antagonist activity at Homo sapiens (human) CCR5 receptor | - |
| C-C chemokine receptor type 5 | IC50 | = | 7.0 | nM | 8.15 | Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [1... | 11591514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11549450 | 10.1016/s0960-894x(01)00492-9 | C-C chemokine receptor type 5 | 1 |
| 11549450 | 10.1016/s0960-894x(01)00492-9 | Human immunodeficiency virus 1 | 1 |
| 11591514 | 10.1016/s0960-894x(01)00545-5 | C-C chemokine receptor type 5 | 1 |
| 15686896 | 10.1016/j.bmcl.2004.12.044 | C-C chemokine receptor type 5 | 1 |
| 15686896 | 10.1016/j.bmcl.2004.12.044 | Human immunodeficiency virus 1 | 1 |
| - | 10.1007/s00044-012-0138-3 | C-C chemokine receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine