Compound Detail
CHEMBL172854
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CCn1nc(Cc2ccccc2)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 | CHEMBL172854 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIVZUBFHVGRROU-KUYURNMDSA-N |
2
Targets
5
Activities
2
Assay Types
15
PK Parameters
10
Publications
0
Known Names
Molecular Properties
560.8
MW (Da)
6.03
ALogP
5
HBA
1
HBD
61.6
PSA (Ų)
0.35
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.1
Ki 1 meas. best 4.85
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 | 4 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.7 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 13.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 5.7 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.8 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 25.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 71.0 | % | Rattus norvegicus |
| F | 44.0 | % | Canis lupus familiaris |
| F | 71.0 | % | Rattus norvegicus |
| F | 44.0 | % | Canis lupus familiaris |
| F | - | % | Canis lupus familiaris |
| T1/2 | 0.79 | hr | Rattus norvegicus |
| T1/2 | 0.64 | hr | Canis lupus familiaris |
| T1/2 | 0.79 | hr | Rattus norvegicus |
| T1/2 | 3.1 | hr | Canis lupus familiaris |
| T1/2 | 0.75 | hr | Canis lupus familiaris |
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]-MIP-1 alpha from human CX3C chemokine receptor 5 expresse... | 15012998 |
| C-C chemokine receptor type 5 | IC50 | = | 0.8 | nM | 9.1 | Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant... | 15012999 |
| C-C chemokine receptor type 5 | IC50 | = | 0.7998 | nM | 9.1 | Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells | 18538451 |
| C-C chemokine receptor type 5 | IC50 | = | 0.8 | nM | 9.1 | Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells | 18538451 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 14000.0 | nM | 4.85 | 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 | Canis familiaris | 10 |
| 15012998 | 10.1016/j.bmcl.2003.12.005 | Rattus norvegicus | 5 |
| 15012998 | 10.1016/j.bmcl.2003.12.005 | Canis familiaris | 5 |
| 15012999 | 10.1016/j.bmcl.2003.12.006 | Rattus norvegicus | 5 |
| 15012999 | 10.1016/j.bmcl.2003.12.006 | HeLa | 2 |
| 18538451 | 10.1016/j.ejmech.2008.01.040 | C-C chemokine receptor type 5 | 2 |
| 15012998 | 10.1016/j.bmcl.2003.12.005 | C-C chemokine receptor type 5 | 1 |
| 15012998 | 10.1016/j.bmcl.2003.12.005 | HeLa | 1 |
| 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