Compound Detail
CHEMBL4248733
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Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cccnc1
Basic Information
| ChEMBL ID | CHEMBL4248733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEAADRHIUVMAIS-NDBXHCKUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
514.7
MW (Da)
5.35
ALogP
6
HBA
1
HBD
75.9
PSA (Ų)
0.51
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 7.08 | 7.08 | 82.6 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.82 | 5.82 | 1520.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 82.6 | nM | 7.08 | Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expres... | 30234300 |
| Human immunodeficiency virus 1 | IC50 | = | 1520.3 | nM | 5.82 | Antiviral activity against CCR5-dependent HIV1 SF162 infected in human TZM-bl ce... | 30234300 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30234300 | 10.1021/acs.jmedchem.8b01077 | C-C chemokine receptor type 5 | 1 |
| 30234300 | 10.1021/acs.jmedchem.8b01077 | Human immunodeficiency virus 1 | 1 |
| 30234300 | 10.1021/acs.jmedchem.8b01077 | TZM | 1 |
| 30234300 | 10.1021/acs.jmedchem.8b01077 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine