Compound Detail
CHEMBL5595500
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C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5(C4)CN(S(C)(=O)=O)C5)nc3)c2c1)c1c(Cl)cncc1Cl
Basic Information
| ChEMBL ID | CHEMBL5595500 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOAFWIHZEBKYQK-OAHLLOKOSA-N |
16
Targets
29
Activities
1
Assay Types
30
PK Parameters
17
Publications
0
Known Names
Molecular Properties
559.5
MW (Da)
4.55
ALogP
7
HBA
1
HBD
104.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 29 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast growth factor receptor 3 CHEMBL2742 | IC50 | 8.82 | 8.2513 | 1.5 | 8 |
| Vascular endothelial growth factor receptor 3 CHEMBL1955 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Fibroblast growth factor receptor 2 CHEMBL4142 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| RT112/84 CHEMBL6066783 | IC50 | 8.05 | 7.91 | 9.0 | 2 |
| RT-4 CHEMBL614884 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Fibroblast growth factor receptor 4 CHEMBL3973 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.96 | 7.1983 | 11.0 | 6 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Leukocyte tyrosine kinase receptor CHEMBL5627 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 6.97 | 6.97 | 108.0 | 1 |
| KG-1 CHEMBL612264 | IC50 | 6.96 | 6.96 | 109.0 | 1 |
| Vascular endothelial growth factor receptor 1 CHEMBL1868 | IC50 | 6.7 | 6.7 | 201.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 6.69 | 6.69 | 206.0 | 1 |
| DMS-114 CHEMBL614642 | IC50 | 6.69 | 6.69 | 205.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.49 | 6.49 | 325.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1734.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3355.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5930.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 58300.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1500.0 | ng.hr.mL-1 | Macaca mulatta |
| AUC | 15900.0 | ng.hr.mL-1 | Macaca mulatta |
| CL | 14.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 17.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.68 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 11.07 | mL.min-1.kg-1 | Macaca mulatta |
| Cmax | 0.802 | ug.mL-1 | Rattus norvegicus |
| Cmax | 3.09 | ug.mL-1 | Canis lupus familiaris |
| Cmax | 1.21 | ug.mL-1 | Macaca mulatta |
| F | 39.0 | % | Rattus norvegicus |
| F | 98.0 | % | Canis lupus familiaris |
| F | 106.0 | % | Macaca mulatta |
| T1/2 | 1.667 | hr | Homo sapiens |
| T1/2 | 1.667 | hr | Mus musculus |
| T1/2 | 1.667 | hr | Canis lupus familiaris |
| T1/2 | 1.233 | hr | Rattus norvegicus |
| T1/2 | 1.93 | hr | Rattus norvegicus |
| T1/2 | 5.52 | hr | Canis lupus familiaris |
| T1/2 | 24.8 | hr | Canis lupus familiaris |
| T1/2 | 1.17 | hr | Macaca mulatta |
| Tmax | 4.0 | hr | Rattus norvegicus |
| Tmax | 6.0 | hr | Canis lupus familiaris |
| Tmax | 6.0 | hr | Macaca mulatta |
| Vd | 2.5 | L.kg-1 | Rattus norvegicus |
| Vd | 1.12 | L.kg-1 | Canis lupus familiaris |
| Vd | 0.94 | L.kg-1 | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine