Compound Detail
CHEMBL5550053
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C=CC(=O)N1CC[C@H]2[C@@H](Oc3nc(-c4cnn(C)c4)cn4nccc34)C[C@H]21
Basic Information
| ChEMBL ID | CHEMBL5550053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QARNVRFWIILYHB-XYPHTWIQSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
1.68
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 1 meas. best 10.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 10.59 | 10.59 | 0.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 70.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 12.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.026 | nM | 10.59 | Inhibition of CD69 expression on CD19+ B-cells in human whole blood pretreated f... | 38712838 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38712838 | 10.1021/acs.jmedchem.4c00220 | ADMET | 4 |
| 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