Compound Detail
CHEMBL1172624
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C=CCN(C(=O)Cc1ccc(S(N)(=O)=O)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL1172624 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJKZSHWCMHPIQM-UVMMSNCQSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
608.8
MW (Da)
2.89
ALogP
6
HBA
2
HBD
124.2
PSA (Ų)
0.40
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.1
IC50 1 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.1 | 8.1 | 8.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 2.1 | nM | 8.68 | Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RAN... | 20561788 |
| Human immunodeficiency virus 1 | EC50 | = | 8.0 | nM | 8.1 | 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