Compound Detail
CHEMBL5557589
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C=CC(=O)N1CC[C@@H]2[C@H]1C[C@]2(C)Oc1nc(-c2cnn(C)c2)cn2nccc12
Basic Information
| ChEMBL ID | CHEMBL5557589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZOINIBREFUBMF-ZTQAJYAQSA-N |
3
Targets
3
Activities
2
Assay Types
12
PK Parameters
5
Publications
0
Known Names
Molecular Properties
378.4
MW (Da)
2.07
ALogP
7
HBA
0
HBD
77.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.44
Kd 1 meas. best 9.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 10.44 | 10.44 | 0.0 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | Kd | 9.51 | 9.51 | 0.3 | 1 |
| TMD8 CHEMBL4296503 | IC50 | 9.2 | 9.2 | 0.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 180.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 36.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 121.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 37.0 | mL.min-1.kg-1 | Macaca fascicularis |
| F | 33.0 | % | Rattus norvegicus |
| F | 16.0 | % | Macaca fascicularis |
| Fu | 0.05 | - | Homo sapiens |
| Fu | 0.12 | - | Rattus norvegicus |
| Fu | 0.13 | - | Rattus norvegicus |
| T1/2 | 3.2 | hr | - |
| T1/2 | 0.74 | hr | Rattus norvegicus |
| T1/2 | 0.37 | hr | Macaca fascicularis |
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 |
| Tyrosine-protein kinase BTK | Kd | = | 0.31 | nM | 9.51 | Inhibition of human full-length wild type BTK (M1 to S659 residues) expressed in... | 38712838 |
| TMD8 | IC50 | = | 0.63 | nM | 9.2 | 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 | 17 |
| 38712838 | 10.1021/acs.jmedchem.4c00220 | Unchecked | 10 |
| 38712838 | 10.1021/acs.jmedchem.4c00220 | Tyrosine-protein kinase BTK | 2 |
| 38712838 | 10.1021/acs.jmedchem.4c00220 | TMD8 | 1 |
| 38712838 | 10.1021/acs.jmedchem.4c00220 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine