Compound Detail
CHEMBL5205626
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Cc1ccc([C@H](CCN2[C@@H]3CC[C@H]2C[C@H](n2c(C)nnc2C(C)C)C3)NC(=O)CC#N)s1
Basic Information
| ChEMBL ID | CHEMBL5205626 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQGFHNMYQILCBU-WOZUAGRISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
454.6
MW (Da)
4.41
ALogP
7
HBA
1
HBD
86.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 7.14 | 7.14 | 72.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 72.74 | nM | 7.14 | Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expres... | 36472561 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36472561 | 10.1021/acs.jmedchem.2c01383 | C-C chemokine receptor type 5 | 1 |
| 36472561 | 10.1021/acs.jmedchem.2c01383 | Human immunodeficiency virus 1 | 1 |
| 36472561 | 10.1021/acs.jmedchem.2c01383 | TZM | 1 |
Data from ChEMBL 36 via Core Engine