Compound Detail
CHEMBL204821
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CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc([S+]([O-])Cc4cncn4CCC)cc2)CCN3CC(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL204821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRVNVNTZDUESSJ-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
682.9
MW (Da)
8.35
ALogP
7
HBA
1
HBD
91.7
PSA (Ų)
0.09
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 9.0 | 8.6667 | 1.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and M... | 16539392 |
| C-C chemokine receptor type 5 | IC50 | = | 1.9 | nM | 8.72 | Displacement of [125I]RANTES from CCR5 expressed in CHO cells | 16539392 |
| C-C chemokine receptor type 5 | IC50 | = | 5.3 | nM | 8.28 | Inhibition of replication of R5 HIV1 Ba-L in MOLT4/CCR5 cells | 16539392 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16539392 | 10.1021/jm0509703 | C-C chemokine receptor type 5 | 4 |
Data from ChEMBL 36 via Core Engine