Compound Detail
CHEMBL4069831
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
Cn1cc(-c2cc3c(cc2C(F)F)N(c2nn(C4CCOCC4)c4c2CN(C(N)=O)CC4)CCC3)cn1
Basic Information
| ChEMBL ID | CHEMBL4069831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UZNAWORAPXOQDJ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
4.09
ALogP
7
HBA
1
HBD
94.4
PSA (Ų)
0.57
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CREB-binding protein CHEMBL5747 | IC50 | 9.0 | 8.275 | 1.0 | 2 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CREB-binding protein | IC50 | = | 1.0 | nM | 9.0 | Displacement of biotinylated histone H3K14 peptide ligand from human recombinant... | 28892380 |
| CREB-binding protein | IC50 | = | 28.0 | nM | 7.55 | Inhibition of Halo-tagged histone H3.3 binding to NanoLuc luciferase conjugated ... | 28892380 |
| Bromodomain-containing protein 4 | IC50 | = | 9600.0 | nM | 5.02 | 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