Compound Detail
CHEMBL4638609
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Cn1cc(-c2ccnc(N3CCc4c(cc5n4CCCC5)C3=O)c2CO)cc(NC(=O)C2CC2)c1=O
Basic Information
| ChEMBL ID | CHEMBL4638609 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHGUHTVUFIWOAO-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
2.63
ALogP
7
HBA
2
HBD
109.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.01 | 7.01 | 98.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.8 | mL.min-1.kg-1 | Homo sapiens |
| CL | 20.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 98.0 | nM | 7.01 | Inhibition of BTK in human whole blood assessed as reduction in autophosphorylat... | 32832028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32832028 | 10.1021/acsmedchemlett.0c00249 | Tyrosine-protein kinase BTK | 2 |
| 32832028 | 10.1021/acsmedchemlett.0c00249 | No relevant target | 2 |
| 32832028 | 10.1021/acsmedchemlett.0c00249 | ADMET | 2 |
| 32832028 | 10.1021/acsmedchemlett.0c00249 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine