Compound Detail
CHEMBL5279308
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Cc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CCO)n1
Basic Information
| ChEMBL ID | CHEMBL5279308 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDZFVXKCJKOSRC-CYBMUJFWSA-N |
5
Targets
16
Activities
2
Assay Types
30
PK Parameters
20
Publications
0
Known Names
Molecular Properties
550.5
MW (Da)
2.64
ALogP
10
HBA
1
HBD
113.2
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 15 meas. best 8.82
Kd 1 meas. best 8.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 CHEMBL5200 | IC50 | 8.82 | 7.9875 | 1.5 | 4 |
| C-X-C chemokine receptor type 3 CHEMBL1075172 | IC50 | 8.66 | 7.6 | 2.2 | 2 |
| C-X-C chemokine receptor type 3 CHEMBL1075194 | IC50 | 8.55 | 8.475 | 2.8 | 2 |
| C-X-C chemokine receptor type 3 CHEMBL4441 | IC50 | 8.49 | 7.9517 | 3.2 | 6 |
| C-X-C chemokine receptor type 3 CHEMBL4441 | Kd | 8.34 | 8.34 | 4.6 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4210.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3910.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 3610.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 10.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 0.04 | mL.min-1.g-1 | Homo sapiens |
| CL | 0.04 | mL.min-1.g-1 | Homo sapiens |
| CL | 10.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 10.0 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 2.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 2.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 2.0 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 14.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 156.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 15.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 9.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 9.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 5.3 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 314.27 | nM | Mus musculus |
| Cmax | 76.3 | nM | Mus musculus |
| Cmax | 1015.46 | nM | Mus musculus |
| Cmax | 1653.07 | nM | Rattus norvegicus |
| Cmax | 1653.07 | nM | Canis lupus familiaris |
| Cmax | 1335.17 | nM | Macaca fascicularis |
| F | 80.0 | % | Rattus norvegicus |
| F | 89.0 | % | Canis lupus familiaris |
| F | 92.0 | % | Macaca fascicularis |
| Fu | 0.23 | - | Homo sapiens |
| Fu | 0.09 | - | Rattus norvegicus |
| Fu | 0.34 | - | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine