Compound Detail
CHEMBL4744271
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C=CC(=O)N1CCCC(c2c[nH]c3ncnc(-c4cc(F)cc(NC(=O)c5ccc(C6CC6)cc5)c4C)c23)C1
Basic Information
| ChEMBL ID | CHEMBL4744271 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSKCZEFIQCPTOC-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
6.09
ALogP
4
HBA
2
HBD
91.0
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 6.41 | 5.755 | 390.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.603 | mL.min-1.kg-1 | Homo sapiens |
| CL | 0.7 | 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 | = | 390.0 | nM | 6.41 | Inhibition of full length human unphosphorylated BTK using FITC-Ahx-TSELKKVVALYD... | 31620235 |
| Tyrosine-protein kinase BTK | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of BTK in human whole blood assessed as reduction in polyclonal anti-... | 31620235 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31620235 | 10.1021/acsmedchemlett.9b00317 | ADMET | 2 |
| 31620235 | 10.1021/acsmedchemlett.9b00317 | Tyrosine-protein kinase BTK | 2 |
Data from ChEMBL 36 via Core Engine