Compound Detail
CHEMBL5518143
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C=CC(=O)N1C[C@@H]2C[C@@H](Oc3nc(-c4cnn(C)c4)cn4nccc34)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL5518143 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQANDHIXHHTJSS-DXCKQFNASA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
1.54
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 2 meas. best 10.44
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 186.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 23.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 247.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 3.6 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.036 | nM | 10.44 | Inhibition of CD69 expression on CD19+ B-cells in human whole blood pretreated f... | 38712838 |
| TMD8 | IC50 | = | 0.76 | nM | 9.12 | 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 | 7 |
| 38712838 | 10.1021/acs.jmedchem.4c00220 | TMD8 | 2 |
| 38712838 | 10.1021/acs.jmedchem.4c00220 | Tyrosine-protein kinase BTK | 1 |
| 38712838 | 10.1021/acs.jmedchem.4c00220 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine