Compound Detail
CHEMBL176426
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CCn1nc(Cc2ccc(OC(F)(F)F)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL176426 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWVSZEIDIPLFFV-LEFKNYOOSA-N |
2
Targets
2
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
644.8
MW (Da)
6.93
ALogP
6
HBA
1
HBD
70.8
PSA (Ų)
0.24
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.22
Ki 1 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.22 | 5.22 | 6000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.9 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 39.0 | % | Rattus norvegicus |
| T1/2 | 1.1 | hr | Rattus norvegicus |
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 | Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant... | 15012999 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 6000.0 | nM | 5.22 | Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1 | 15012999 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15012999 | 10.1016/j.bmcl.2003.12.006 | Rattus norvegicus | 5 |
| 15012999 | 10.1016/j.bmcl.2003.12.006 | HeLa | 2 |
| 15012999 | 10.1016/j.bmcl.2003.12.006 | C-C chemokine receptor type 5 | 1 |
| 15012999 | 10.1016/j.bmcl.2003.12.006 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine