Compound Detail
CHEMBL466397
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CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL466397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOSKATHMXWSZTQ-UHFFFAOYSA-N |
45
Targets
153
Activities
2
Assay Types
9
PK Parameters
20
Publications
0
Known Names
Molecular Properties
852.0
MW (Da)
6.86
ALogP
12
HBA
2
HBD
146.5
PSA (Ų)
0.13
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 149 meas. best 7.89
Ki 4 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Insulin receptor CHEMBL1981 | Ki | 8.89 | 8.89 | 1.3 | 2 |
| Insulin-like growth factor 1 receptor CHEMBL1957 | Ki | 8.8 | 8.8 | 1.6 | 2 |
| Tyrosine-protein kinase Fer CHEMBL3982 | IC50 | 7.89 | 7.89 | 13.0 | 2 |
| Tyrosine-protein kinase FRK CHEMBL4223 | IC50 | 7.8 | 7.8 | 16.0 | 2 |
| Insulin receptor CHEMBL1981 | IC50 | 7.72 | 6.8388 | 19.0 | 32 |
| Insulin-like growth factor 1 receptor CHEMBL1957 | IC50 | 7.66 | 6.8934 | 22.0 | 38 |
| Unchecked CHEMBL612545 | IC50 | 7.46 | 6.92 | 35.0 | 5 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.46 | 7.2533 | 35.0 | 3 |
| SK-N-MC CHEMBL614163 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| PrEC CHEMBL614239 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
| NCI-H929 CHEMBL4296391 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| MOLP-8 CHEMBL5308502 | IC50 | 7.02 | 7.02 | 96.0 | 1 |
| Serine/threonine-protein kinase PAK 3 CHEMBL2999 | IC50 | 6.99 | 6.99 | 103.0 | 2 |
| LP-1 CHEMBL2366066 | IC50 | 6.98 | 6.98 | 104.0 | 2 |
| HT-29 CHEMBL384 | IC50 | 6.98 | 6.98 | 104.0 | 1 |
| KMS-12-BM CHEMBL4296455 | IC50 | 6.95 | 6.95 | 113.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 6.91 | 6.91 | 124.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 6.86 | 6.86 | 137.0 | 1 |
| Tyrosine-protein kinase Fes/Fps CHEMBL5455 | IC50 | 6.83 | 6.83 | 148.0 | 2 |
| Aurora kinase A CHEMBL4722 | IC50 | 6.8 | 6.8 | 159.0 | 2 |
| Vascular endothelial growth factor receptor 3 CHEMBL1955 | IC50 | 6.8 | 6.8 | 159.0 | 2 |
| L-363 CHEMBL2366267 | IC50 | 6.78 | 6.78 | 165.0 | 1 |
| MX1 CHEMBL613704 | IC50 | 6.72 | 6.72 | 189.0 | 1 |
| Tyrosine-protein kinase HCK CHEMBL3234 | IC50 | 6.56 | 6.56 | 275.0 | 2 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 6.45 | 6.45 | 357.0 | 1 |
| Protein-tyrosine kinase 6 CHEMBL4601 | IC50 | 6.45 | 6.45 | 357.0 | 1 |
| Focal adhesion kinase 1 CHEMBL2695 | IC50 | 6.44 | 6.44 | 362.0 | 2 |
| Insulin receptor-related protein CHEMBL5483 | IC50 | 6.31 | 6.31 | 488.0 | 2 |
| High affinity nerve growth factor receptor CHEMBL2815 | IC50 | 6.15 | 6.15 | 701.0 | 2 |
| Cytoplasmic tyrosine-protein kinase BMX CHEMBL3834 | IC50 | 5.92 | 5.92 | 1214.0 | 2 |
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 5.73 | 5.73 | 1880.0 | 2 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 5.54 | 5.54 | 2850.0 | 2 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 5.5 | 5.5 | 3200.0 | 2 |
| Tyrosine-protein kinase SYK CHEMBL2599 | IC50 | 5.5 | 5.5 | 3200.0 | 2 |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| Ribosomal protein S6 kinase alpha-4 CHEMBL3125 | IC50 | 5.44 | 5.44 | 3640.0 | 2 |
| Aurora kinase B CHEMBL2185 | IC50 | 5.4 | 5.3667 | 4000.0 | 3 |
| PAS domain-containing serine/threonine-protein kinase CHEMBL6054 | IC50 | 5.36 | 5.36 | 4340.0 | 2 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 5.32 | 5.32 | 4749.0 | 2 |
| Ribosomal protein S6 kinase alpha-1 CHEMBL2553 | IC50 | 5.2 | 5.2 | 6300.0 | 2 |
| Tyrosine-protein kinase Fyn CHEMBL1841 | IC50 | 5.2 | 5.2 | 6300.0 | 2 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 5.1 | 5.1 | 8000.0 | 2 |
| Protein kinase C epsilon type CHEMBL3582 | IC50 | 5.0 | 5.0 | 10000.0 | 2 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 5.0 | 4.98 | 10000.0 | 2 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 4.89 | 4.89 | 13000.0 | 2 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 4.89 | 4.89 | 13000.0 | 2 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 4.89 | 4.89 | 13000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1220.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 870.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1070.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 5.8 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 8.7 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 13.9 | mL.min-1.kg-1 | Macaca fascicularis |
| F | 63.0 | % | Rattus norvegicus |
| F | 47.0 | % | Canis lupus familiaris |
| F | 97.0 | % | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine