Compound Detail
CHEMBL4072979
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COc1cc2c(cc1-c1cnn(C)c1)CCCN2c1nn([C@H]2CCOC2)c2c1CN(C(C)=O)CC2
Basic Information
| ChEMBL ID | CHEMBL4072979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFPOFCVHWUBDFT-FQEVSTJZSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
3.24
ALogP
8
HBA
0
HBD
77.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CREB-binding protein CHEMBL5747 | IC50 | 8.33 | 7.59 | 4.7 | 2 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CREB-binding protein | IC50 | = | 4.7 | nM | 8.33 | Displacement of biotinylated histone H3K14 peptide ligand from human recombinant... | 28892380 |
| CREB-binding protein | IC50 | = | 140.0 | nM | 6.85 | Inhibition of Halo-tagged histone H3.3 binding to NanoLuc luciferase conjugated ... | 28892380 |
| Bromodomain-containing protein 4 | IC50 | = | 2200.0 | nM | 5.66 | 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 | Unchecked | 1 |
| 28892380 | 10.1021/acs.jmedchem.7b00796 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine