Compound Detail
CHEMBL4085043
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C[C@H]1CN(C)CCN1c1ccc(Nc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1
Basic Information
| ChEMBL ID | CHEMBL4085043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHAWBHQZJPVJOJ-QFIPXVFZSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
625.8
MW (Da)
4.30
ALogP
9
HBA
2
HBD
98.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.34
Ki 1 meas. best 9.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | Ki | 9.19 | 9.19 | 0.7 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.34 | 8.34 | 4.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | Ki | = | 0.65 | nM | 9.19 | Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 re... | 29457982 |
| Tyrosine-protein kinase BTK | IC50 | = | 4.6 | nM | 8.34 | Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppres... | 29457982 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29457982 | 10.1021/acs.jmedchem.7b01712 | Tyrosine-protein kinase BTK | 2 |
| 29457982 | 10.1021/acs.jmedchem.7b01712 | No relevant target | 1 |
| 29457982 | 10.1021/acs.jmedchem.7b01712 | Liver | 1 |
Data from ChEMBL 36 via Core Engine