Compound Detail
CHEMBL5202301
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Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2C)n1
Basic Information
| ChEMBL ID | CHEMBL5202301 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JENUMEXEVAAAJX-SNVBAGLBSA-N |
4
Targets
9
Activities
1
Assay Types
19
PK Parameters
19
Publications
0
Known Names
Molecular Properties
534.5
MW (Da)
3.58
ALogP
9
HBA
0
HBD
92.9
PSA (Ų)
0.47
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 8.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 CHEMBL5200 | IC50 | 8.75 | 8.75 | 1.8 | 1 |
| C-X-C chemokine receptor type 3 CHEMBL4441 | IC50 | 8.57 | 7.895 | 2.7 | 6 |
| T-cell CHEMBL614309 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 14000.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 20000.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 10.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 0.01 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.9 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.01 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 1.3 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 0.19 | mL.min-1.g-1 | Homo sapiens |
| CL | 0.04 | mL.min-1.g-1 | Homo sapiens |
| Cmax | 2843.83 | nM | Rattus norvegicus |
| Cmax | 2581.9 | nM | Canis lupus familiaris |
| F | 80.0 | % | Rattus norvegicus |
| F | 80.0 | % | Canis lupus familiaris |
| Fu | 0.022 | - | Rattus norvegicus |
| Fu | 0.252 | - | Canis lupus familiaris |
| T1/2 | 7.1 | hr | Rattus norvegicus |
| T1/2 | 14.5 | hr | Canis lupus familiaris |
| Tmax | 0.5 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine