Compound Detail
CHEMBL4634904
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Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)[C@@H]2C[C@@H]2F)c1=O
Basic Information
| ChEMBL ID | CHEMBL4634904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEGFWFQHVPYNMS-QUCCMNQESA-N |
2
Targets
3
Activities
1
Assay Types
11
PK Parameters
7
Publications
0
Known Names
Molecular Properties
535.5
MW (Da)
3.37
ALogP
8
HBA
2
HBD
119.1
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.62 | 7.865 | 2.4 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 11.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 15.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 326.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 20.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 6.2 | mL.min-1.kg-1 | Homo sapiens |
| CL | 11.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 21.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 40.0 | % | Rattus norvegicus |
| F | 123.0 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 2.4 | nM | 8.62 | Inhibition of BTK in human whole blood assessed as reduction in autophosphorylat... | 32832028 |
| Tyrosine-protein kinase BTK | IC50 | = | 78.0 | nM | 7.11 | Inhibition of BTK in human whole blood assessed as reduction in anti-IgM-stimula... | 32832028 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of human ERG by automated patch clamp assay | 32832028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32832028 | 10.1021/acsmedchemlett.0c00249 | ADMET | 15 |
| 32832028 | 10.1021/acsmedchemlett.0c00249 | No relevant target | 3 |
| 32832028 | 10.1021/acsmedchemlett.0c00249 | Tyrosine-protein kinase BTK | 2 |
| 32832028 | 10.1021/acsmedchemlett.0c00249 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 32832028 | 10.1021/acsmedchemlett.0c00249 | Unchecked | 2 |
| 32832028 | 10.1021/acsmedchemlett.0c00249 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 32832028 | 10.1021/acsmedchemlett.0c00249 | Cytochrome P450 | 1 |
Data from ChEMBL 36 via Core Engine