Compound Detail
CHEMBL5558638
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Basic Information
| ChEMBL ID | CHEMBL5558638 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWAGOPAZDUZUSQ-OAHLLOKOSA-N |
3
Targets
5
Activities
2
Assay Types
17
PK Parameters
5
Publications
0
Known Names
Molecular Properties
366.4
MW (Da)
2.08
ALogP
7
HBA
0
HBD
77.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.48
Kd 1 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.48 | 9.48 | 0.3 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.3 | 8.97 | 0.5 | 2 |
| Tyrosine-protein kinase BTK CHEMBL5251 | Kd | 9.22 | 9.22 | 0.6 | 1 |
| TMD8 CHEMBL4296503 | IC50 | 7.9 | 7.9 | 12.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 820.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 74.2 | mL.min-1.kg-1 | Homo sapiens |
| CL | 133.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 34.2 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 79.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 9.1 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.52 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 0.0005 | ug.mL-1 | Macaca fascicularis |
| F | 3.0 | % | Rattus norvegicus |
| F | 0.05 | % | Macaca fascicularis |
| F | 4.5 | % | Canis lupus familiaris |
| Fu | 0.13 | - | Homo sapiens |
| Fu | 0.29 | - | Rattus norvegicus |
| Fu | 0.16 | - | Rattus norvegicus |
| T1/2 | 9.4 | hr | - |
| T1/2 | 10.3 | hr | Rattus norvegicus |
| T1/2 | 0.21 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.333 | nM | 9.48 | Inhibition of CD69 expression on CD19+ B-cells in human whole blood pretreated f... | 38712838 |
| Tyrosine-protein kinase BTK | IC50 | = | 0.5 | nM | 9.3 | Inhibition of BTK (unknown origin) using fluorescein labeled polyGAT peptide sub... | 38712838 |
| Tyrosine-protein kinase BTK | Kd | = | 0.6 | nM | 9.22 | Inhibition of human full-length wild type BTK (M1 to S659 residues) expressed in... | 38712838 |
| Tyrosine-protein kinase BTK | IC50 | = | 2.3 | nM | 8.64 | Inhibition of BTK in human Ramos cells | 38712838 |
| TMD8 | IC50 | = | 12.5 | nM | 7.9 | Inhibition of human TMD8 cells proliferation incubated for 35 to 72 hrs by CellT... | 38712838 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38712838 | 10.1021/acs.jmedchem.4c00220 | ADMET | 24 |
| 38712838 | 10.1021/acs.jmedchem.4c00220 | Unchecked | 10 |
| 38712838 | 10.1021/acs.jmedchem.4c00220 | Tyrosine-protein kinase BTK | 4 |
| 38712838 | 10.1021/acs.jmedchem.4c00220 | TMD8 | 2 |
| 38712838 | 10.1021/acs.jmedchem.4c00220 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine