Compound Detail
CHEMBL4242598
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C=CC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL4242598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVEYIFISRORTDD-ROUUACIJSA-N |
3
Targets
5
Activities
2
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
3.74
ALogP
6
HBA
1
HBD
98.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.15
Ki 1 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.15 | 8.0833 | 0.7 | 3 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.66 | 5.66 | 2200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 20.67 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 47.0 | % | Rattus norvegicus |
| Fu | 0.0031 | - | Rattus norvegicus |
| Fu | 0.002 | - | Mus musculus |
| Fu | 0.0046 | - | Homo sapiens |
| T1/2 | 0.72 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.7 | nM | 9.15 | Inhibition of human full length BTK using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrat... | 30122225 |
| Tyrosine-protein kinase BTK | IC50 | = | 9.7 | nM | 8.01 | Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-induced CD69 e... | 30122225 |
| Tyrosine-protein kinase BTK | IC50 | = | 82.0 | nM | 7.09 | Inhibition of BTK in whole blood (unknown origin) | 30122225 |
| Cytochrome P450 2C8 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of CYP2C8 (unknown origin) | 30122225 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 2200.0 | nM | 5.66 | Binding affinity to human ERG | 30122225 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30122225 | 10.1016/j.bmcl.2018.07.008 | ADMET | 8 |
| 30122225 | 10.1016/j.bmcl.2018.07.008 | Tyrosine-protein kinase BTK | 4 |
| 30122225 | 10.1016/j.bmcl.2018.07.008 | Rattus norvegicus | 4 |
| 30122225 | 10.1016/j.bmcl.2018.07.008 | Tyrosine-protein kinase TXK | 1 |
| 30122225 | 10.1016/j.bmcl.2018.07.008 | Cytoplasmic tyrosine-protein kinase BMX | 1 |
| 30122225 | 10.1016/j.bmcl.2018.07.008 | Tyrosine-protein kinase Blk | 1 |
| 30122225 | 10.1016/j.bmcl.2018.07.008 | Cytochrome P450 2C8 | 1 |
| 30122225 | 10.1016/j.bmcl.2018.07.008 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine