Compound Detail
CHEMBL1951911
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CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cccc(OC)c2)C2CCN(S(C)(=O)=O)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL1951911 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STVUFIPEQOBZAX-WJOKGBTCSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
633.9
MW (Da)
3.80
ALogP
7
HBA
0
HBD
104.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 45.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 5.0 | nM | 8.3 | Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO ce... | 22266038 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 32000.0 | nM | 4.5 | Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]n... | 22266038 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22266038 | 10.1016/j.bmcl.2011.12.117 | C-C chemokine receptor type 5 | 1 |
| 22266038 | 10.1016/j.bmcl.2011.12.117 | Liver microsomes | 1 |
| 22266038 | 10.1016/j.bmcl.2011.12.117 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22266038 | 10.1016/j.bmcl.2011.12.117 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine