Compound Detail
CHEMBL59511
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Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3cccc(C#N)c3)c3ccccc3)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL59511 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UALHUWYCEAVLAG-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
537.7
MW (Da)
4.97
ALogP
5
HBA
0
HBD
77.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 9.22 | 8.74 | 0.6 | 4 |
| C-C chemokine receptor type 5 CHEMBL1075263 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 0.6 | nM | 9.22 | Antagonistic activity against human C-C chemokine receptor type 5. | 15055994 |
| C-C chemokine receptor type 5 | IC50 | = | 0.6 | nM | 9.22 | Displacement of [125I]RANTES from human CCR5 expressed in CHO cells | 18267361 |
| C-C chemokine receptor type 5 | IC50 | = | 2.8 | nM | 8.55 | Antagonistic activity against monkey C-C chemokine receptor type 5. | 15055994 |
| C-C chemokine receptor type 5 | IC50 | = | 2.8 | nM | 8.55 | Displacement of radiolabeled MIP-1alpha from cynomolgus monkey CCR5 expressed in... | 18267361 |
| C-C chemokine receptor type 5 | IC50 | = | 10.8 | nM | 7.97 | Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C ... | 15055994 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1300.0 | nM | 5.89 | Displacement of [3H]dofetilide from human ERG expressed in HEK293 cell membranes | 18267361 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15055994 | 10.1021/jm031046g | C-C chemokine receptor type 5 | 4 |
| 18267361 | 10.1016/j.bmcl.2008.01.108 | C-C chemokine receptor type 5 | 2 |
| 18267361 | 10.1016/j.bmcl.2008.01.108 | Heart | 1 |
| 18267361 | 10.1016/j.bmcl.2008.01.108 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine