Compound Detail
CHEMBL4090117
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Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4CCOCC4)CC3)cn2)c1=O
Basic Information
| ChEMBL ID | CHEMBL4090117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPKCMPAPESRTID-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
678.8
MW (Da)
3.97
ALogP
11
HBA
2
HBD
121.0
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 7.5
Ki 1 meas. best 9.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | Ki | 9.35 | 9.35 | 0.5 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.5 | 7.5 | 31.6 | 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 | = | 0.45 | nM | 9.35 | Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 re... | 29457982 |
| Tyrosine-protein kinase BTK | IC50 | = | 31.6 | nM | 7.5 | 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