Compound Detail
CHEMBL1926903
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Cc1ccncc1CN(c1ccc([S+](C)[O-])cc1)C1CCN([C@H](C)CCNC(=O)c2c(C)ncnc2C)CC1
Basic Information
| ChEMBL ID | CHEMBL1926903 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXDATJCGJCBTES-DJHKVZLPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
548.8
MW (Da)
4.21
ALogP
7
HBA
1
HBD
97.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 130.0 | nM | 6.89 | Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-indu... | 22033460 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22033460 | 10.1016/j.bmcl.2011.09.133 | PBMC | 1 |
| 22033460 | 10.1016/j.bmcl.2011.09.133 | Human immunodeficiency virus 1 | 1 |
| 22033460 | 10.1016/j.bmcl.2011.09.133 | C-C chemokine receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine