Compound Detail
CHEMBL4104751
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CN(C)C(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
Basic Information
| ChEMBL ID | CHEMBL4104751 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJYJXZODNWHHKA-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
539.6
MW (Da)
4.70
ALogP
7
HBA
0
HBD
71.7
PSA (Ų)
0.48
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CREB-binding protein CHEMBL5747 | IC50 | 6.51 | 5.97 | 310.0 | 2 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CREB-binding protein | IC50 | = | 310.0 | nM | 6.51 | Displacement of biotinylated histone H3K14 peptide ligand from human recombinant... | 28892380 |
| CREB-binding protein | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of Halo-tagged histone H3.3 binding to NanoLuc luciferase conjugated ... | 28892380 |
| Bromodomain-containing protein 4 | IC50 | = | 15000.0 | nM | 4.82 | Displacement of biotinylated histone H3K14 peptide ligand from human recombinant... | 28892380 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28892380 | 10.1021/acs.jmedchem.7b00796 | CREB-binding protein | 2 |
| 28892380 | 10.1021/acs.jmedchem.7b00796 | Bromodomain-containing protein 4 | 1 |
| 28892380 | 10.1021/acs.jmedchem.7b00796 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine