Compound Detail
CHEMBL4068116
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C[C@@H]1CC(=O)Nc2cccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2N1
Basic Information
| ChEMBL ID | CHEMBL4068116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEWSNHABWAWIAB-CQSZACIVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
437.5
MW (Da)
5.25
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.59
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CREB-binding protein CHEMBL5747 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CREB-binding protein | IC50 | = | 3.4 | nM | 8.47 | Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay | 29155580 |
| Bromodomain-containing protein 4 | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of His tagged recombinant BRD4 bromodomain 1 (unknown origin) by TR-F... | 29155580 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29155580 | 10.1021/acs.jmedchem.7b01372 | CREB-binding protein | 1 |
| 29155580 | 10.1021/acs.jmedchem.7b01372 | Bromodomain-containing protein 4 | 1 |
| 29155580 | 10.1021/acs.jmedchem.7b01372 | Unchecked | 1 |
| 29155580 | 10.1021/acs.jmedchem.7b01372 | Bromodomain-containing protein 9 | 1 |
| 29155580 | 10.1021/acs.jmedchem.7b01372 | Chromatin remodeling regulator CECR2 | 1 |
Data from ChEMBL 36 via Core Engine