Compound Detail
CHEMBL3609749
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COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
Basic Information
| ChEMBL ID | CHEMBL3609749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAHNBILIYONQLX-QFIPXVFZSA-N |
10
Targets
27
Activities
3
Assay Types
11
PK Parameters
20
Publications
0
Known Names
Molecular Properties
514.5
MW (Da)
4.67
ALogP
7
HBA
0
HBD
78.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 14 meas. best 7.62
IC50 12 meas. best 7.89
EC50 1 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.89 | 7.89 | 13.0 | 2 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.62 | 7.6133 | 24.0 | 3 |
| Gamma-secretase CHEMBL2094135 | IC50 | 7.51 | 6.2867 | 31.0 | 3 |
| Presenilin-1 CHEMBL2473 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 7.51 | 7.195 | 31.0 | 2 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.72 | 6.7133 | 191.0 | 3 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 6.27 | 6.27 | 536.0 | 2 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.09 | 6.09 | 808.0 | 3 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 6.05 | 6.05 | 890.0 | 2 |
| Histamine H2 receptor CHEMBL1941 | Ki | 6.01 | 6.01 | 975.0 | 2 |
| Sodium channel regulatory subunit beta-2 CHEMBL5446 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.54 | 5.54 | 2900.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | EC50 | 4.89 | 4.89 | 13000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 210.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 400.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 94.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 38.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 98.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 100.0 | % | Rattus norvegicus |
| F | - | % | Canis lupus familiaris |
| T1/2 | 0.8 | hr | Rattus norvegicus |
| T1/2 | 0.7 | hr | Canis lupus familiaris |
| Vd | 4.8 | L.kg-1 | Rattus norvegicus |
| Vd | 5.6 | L.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4507289 | Tyrosine-protein kinase ABL1 | 15 |
| - | 10.6019/CHEMBL5724558 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL5674860 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL4507289 | Epidermal growth factor receptor | 12 |
| - | 10.6019/CHEMBL4507289 | Receptor-type tyrosine-protein kinase FLT3 | 11 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 10 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 10 |
| - | 10.6019/CHEMBL4507289 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 10 |
| - | 10.6019/CHEMBL4507289 | Mast/stem cell growth factor receptor Kit | 9 |
| 26142947 | 10.1016/j.bmcl.2015.06.032 | ADMET | 9 |
| - | 10.6019/CHEMBL4689842 | U2OS | 9 |
| - | 10.6019/CHEMBL4507289 | Unchecked | 8 |
| - | 10.6019/CHEMBL5608141 | Colon cancer organoid | 6 |
| 26142947 | 10.1016/j.bmcl.2015.06.032 | Rattus norvegicus | 5 |
| - | 10.1158/2159-8290.CD-23-0050 | Colon cancer organoid | 5 |
| 26142947 | 10.1016/j.bmcl.2015.06.032 | Canis familiaris | 4 |
| - | 10.6019/CHEMBL4507289 | Proto-oncogene tyrosine-protein kinase receptor Ret | 4 |
| - | 10.6019/CHEMBL4507289 | Sodium-dependent serotonin transporter | 4 |
| - | 10.6019/CHEMBL4507289 | Sodium-dependent dopamine transporter | 4 |
| - | 10.6019/CHEMBL4507289 | ALK tyrosine kinase receptor | 3 |
Data from ChEMBL 36 via Core Engine