Compound Detail
CHEMBL4075845
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CC1C=C(c2ccnc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)C=C(Nc2ccc(N3CCN(C4COC4)CC3)cc2)C1=O
Basic Information
| ChEMBL ID | CHEMBL4075845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQMYUUNTQAABFT-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
651.8
MW (Da)
4.84
ALogP
9
HBA
2
HBD
98.2
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.92
Ki 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 6.92 | 6.92 | 121.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 13.0 | 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 | = | 5.97 | nM | 8.22 | Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 re... | 29457982 |
| Tyrosine-protein kinase BTK | IC50 | = | 121.1 | nM | 6.92 | 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