Compound Detail
CHEMBL5094998
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CN1CC[C@@H](NC(=O)c2cn(C(C)(C)C)nn2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
Basic Information
| ChEMBL ID | CHEMBL5094998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQDNMYIXERDEFH-JOCHJYFZSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
3.27
ALogP
10
HBA
2
HBD
118.7
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Early activation antigen CD69 CHEMBL3308911 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.19 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.8 | nM | 9.1 | Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate i... | 34734694 |
| Early activation antigen CD69 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of CD69 in human whole blood preincubated for 30 mins followed by ant... | 34734694 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34734694 | 10.1021/acs.jmedchem.1c00926 | No relevant target | 4 |
| 34734694 | 10.1021/acs.jmedchem.1c00926 | ADMET | 3 |
| 34734694 | 10.1021/acs.jmedchem.1c00926 | Tyrosine-protein kinase BTK | 1 |
| 34734694 | 10.1021/acs.jmedchem.1c00926 | Early activation antigen CD69 | 1 |
Data from ChEMBL 36 via Core Engine