Compound Detail
CHEMBL5288751
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C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4cc(OC)c(C5CC5)c(OC)c4)nn32)CC1
Basic Information
| ChEMBL ID | CHEMBL5288751 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVDXHXCRQAOJQR-SFHVURJKSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
3.32
ALogP
7
HBA
2
HBD
111.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.15 | 8.495 | 0.7 | 2 |
| Rec1 CHEMBL4483266 | IC50 | 8.06 | 8.06 | 8.7 | 1 |
| Tyrosine-protein kinase Tec CHEMBL4246 | IC50 | 7.22 | 7.1 | 60.0 | 2 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.7 | nM | 9.15 | Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ... | 36912866 |
| Rec1 | IC50 | = | 8.7 | nM | 8.06 | Antiproliferative activity against human REC1 cells assessed as reduction in cel... | 36912866 |
| Tyrosine-protein kinase BTK | IC50 | = | 14.4 | nM | 7.84 | Inhibition of BTK phosphorylation at Tyr 223 residue in human Ramos cell incubat... | 36912866 |
| Tyrosine-protein kinase Tec | IC50 | = | 60.0 | nM | 7.22 | Inhibition of TEC (unknown origin) preincubated for 1 hrs followed by substrate ... | 36912866 |
| Tyrosine-protein kinase Tec | IC50 | = | 103.8 | nM | 6.98 | Inhibition of FLAG-tagged TEC autophosphorylation in HEK293 cells incubated for ... | 36912866 |
| Epidermal growth factor receptor | IC50 | = | 450.0 | nM | 6.35 | Inhibition of EGFR (unknown origin) preincubated for 1 hrs followed by substrate... | 36912866 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36912866 | 10.1021/acs.jmedchem.2c01938 | Unchecked | 4 |
| 36912866 | 10.1021/acs.jmedchem.2c01938 | Tyrosine-protein kinase BTK | 2 |
| 36912866 | 10.1021/acs.jmedchem.2c01938 | Epidermal growth factor receptor | 2 |
| 36912866 | 10.1021/acs.jmedchem.2c01938 | Tyrosine-protein kinase Tec | 2 |
| 36912866 | 10.1021/acs.jmedchem.2c01938 | Rec1 | 1 |
Data from ChEMBL 36 via Core Engine