Compound Detail
CHEMBL4070991
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C[C@H]1CN(C2COC2)CCN1c1cnc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)cn1
Basic Information
| ChEMBL ID | CHEMBL4070991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNADEAJRNPIREJ-QFIPXVFZSA-N |
1
Targets
2
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
665.8
MW (Da)
2.97
ALogP
12
HBA
2
HBD
133.9
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.29
Ki 1 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.29 | 7.29 | 51.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 10.0 | 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 | = | 0.8 | nM | 9.1 | Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 re... | 29457982 |
| Tyrosine-protein kinase BTK | IC50 | = | 51.5 | nM | 7.29 | 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 | Unchecked | 2 |
| 29457982 | 10.1021/acs.jmedchem.7b01712 | Liver | 1 |
| 29457982 | 10.1021/acs.jmedchem.7b01712 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine