Compound Detail
CHEMBL1172045
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C=CCN(C(=O)NCc1ccc(F)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL1172045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFBNGEQGWKVIJV-UVMMSNCQSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
4.52
ALogP
4
HBA
2
HBD
76.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.52
IC50 1 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 1.71 | nM | 8.77 | Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RAN... | 20561788 |
| Human immunodeficiency virus 1 | EC50 | = | 30.0 | nM | 7.52 | Antiviral activity against HIV1 Ba-L infected in human PBMC | 20561788 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20561788 | 10.1016/j.bmcl.2010.05.102 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 20561788 | 10.1016/j.bmcl.2010.05.102 | C-C chemokine receptor type 5 | 1 |
| 20561788 | 10.1016/j.bmcl.2010.05.102 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine