Compound Detail
CHEMBL421342
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL421342 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHXBCXIPENANJY-GDLZYMKVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
622.8
MW (Da)
5.90
ALogP
7
HBA
0
HBD
113.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.82 | 8.82 | 1.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 1.5 | nM | 8.82 | Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chi... | 11549450 |
| C-C chemokine receptor type 5 | IC50 | = | 1.514 | nM | 8.82 | Antagonist activity at Homo sapiens (human) CCR5 receptor | - |
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 |
| - | 10.1007/s00044-012-0138-3 | C-C chemokine receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine