Compound Detail
CHEMBL5723335
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COc1cc(O)cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3C)C2=O)c1
Basic Information
| ChEMBL ID | CHEMBL5723335 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBMFBEFMBZCBAD-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
4.38
ALogP
6
HBA
2
HBD
83.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase 2A CHEMBL1293299 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase 2A | IC50 | = | 2.2 | nM | 8.66 | Affinity Biochemical interaction: (H3K4 HMT inhibition assay to measure the effe... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5723035 | WD repeat-containing protein 5 | 1 |
| - | 10.6019/CHEMBL5723035 | Histone-lysine N-methyltransferase 2A | 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