Compound Detail
CHEMBL255644
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CC1(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CCN(C(=O)c2c(Cl)cncc2Cl)CC1
Basic Information
| ChEMBL ID | CHEMBL255644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEWOCKYIUSCKBX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
524.5
MW (Da)
6.08
ALogP
5
HBA
0
HBD
52.6
PSA (Ų)
0.41
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| C-C chemokine receptor type 5 CHEMBL1075263 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 0.8 | nM | 9.1 | Displacement of [125I]RANTES from human CCR5 expressed in CHO cells | 18267361 |
| C-C chemokine receptor type 5 | IC50 | = | 3.2 | nM | 8.49 | Displacement of radiolabeled MIP-1alpha from cynomolgus monkey CCR5 expressed in... | 18267361 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2000.0 | nM | 5.7 | Displacement of [3H]dofetilide from human ERG expressed in HEK293 cell membranes | 18267361 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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