Compound Detail
CHEMBL584744
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Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL584744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSNHKUDZZFZSJB-HLMSNRGBSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
513.7
MW (Da)
5.95
ALogP
5
HBA
1
HBD
63.0
PSA (Ų)
0.47
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.75
IC50 1 meas. best 9.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 9.11 | 9.11 | 0.8 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | EC50 | 7.75 | 7.75 | 18.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 0.77 | nM | 9.11 | Antagonist activity at CCR5 (unknown origin) expressed in HOS cells co-expressin... | 34027668 |
| C-C chemokine receptor type 5 | EC50 | = | 18.0 | nM | 7.75 | Inhibition of CCR5-mediated HIV-1 Bal entry in human GHOST CCR5 cells assessed a... | 34027668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34027668 | 10.1021/acs.jmedchem.1c00408 | C-C chemokine receptor type 5 | 2 |
| 34027668 | 10.1021/acs.jmedchem.1c00408 | GHOST CCR5 | 1 |
| 34027668 | 10.1021/acs.jmedchem.1c00408 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine