Compound Detail
CHEMBL5569118
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C=CCn1c(N[C@@H]2C[C@H](c3ccc(OCc4ccccc4)cc3)CN(C)C2)nc2cc[nH]c2c1=O
Basic Information
| ChEMBL ID | CHEMBL5569118 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBDJDKAXIGWAIM-XZOQPEGZSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
469.6
MW (Da)
4.39
ALogP
6
HBA
2
HBD
75.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas.
Kd 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase SETDB1 CHEMBL2321646 | Kd | 7.1 | 7.08 | 80.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase SETDB1 | Kd | = | 80.0 | nM | 7.1 | Binding affinity N-terminal his tagged wild type human SETDB1 (190 to 410 residu... | 38799223 |
| Histone-lysine N-methyltransferase SETDB1 | Kd | = | 88.0 | nM | 7.06 | Affinity Biochemical interaction: (ITC) EUB0001101b SETDB1 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38799223 | 10.1039/d3md00366c | Histone-lysine N-methyltransferase SETDB1 | 3 |
| - | 10.6019/CHEMBL5723035 | Histone-lysine N-methyltransferase SETDB1 | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Peregrin | 1 |
| - | 10.6019/CHEMBL5724796 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine