Compound Detail
CHEMBL3219781
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Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)OC(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL3219781 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTLGZAPEXMQVJB-VMYWCARFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
628.8
MW (Da)
7.30
ALogP
7
HBA
2
HBD
101.4
PSA (Ų)
0.30
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 5.8 | 5.8 | 1570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 1570.0 | nM | 5.8 | Antagonist activity at CCR5 in Gqi5 transfected human MOLT4 cells assessed as in... | 23682308 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23682308 | 10.1039/c3md00080j | C-C chemokine receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine