Compound Detail
CHEMBL4557734
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CN1CCc2c(nnn2CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CC[C@@H](C4CC4)C3)c2)C1
Basic Information
| ChEMBL ID | CHEMBL4557734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QFRIGJQJVRCBFQ-OAHLLOKOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
523.5
MW (Da)
2.09
ALogP
7
HBA
1
HBD
100.4
PSA (Ų)
0.62
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chromatin remodeling regulator CECR2 CHEMBL3108639 | IC50 | 7.4 | 7.4 | 39.8 | 1 |
| ATPase family AAA domain-containing protein 2 CHEMBL2150837 | IC50 | 5.5 | 5.5 | 3162.3 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 4.6 | 4.6 | 25118.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chromatin remodeling regulator CECR2 | IC50 | = | 39.81 | nM | 7.4 | Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR... | 32321240 |
| ATPase family AAA domain-containing protein 2 | IC50 | = | 3162.28 | nM | 5.5 | Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (9... | 32321240 |
| Bromodomain-containing protein 4 | IC50 | = | 25118.86 | nM | 4.6 | Displacement of Alexa Fluor 647-labeled ligand from BRD4 BD1 Y390A mutant (1 to ... | 32321240 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32321240 | 10.1021/acs.jmedchem.0c00021 | No relevant target | 2 |
| 32321240 | 10.1021/acs.jmedchem.0c00021 | ATPase family AAA domain-containing protein 2 | 1 |
| 32321240 | 10.1021/acs.jmedchem.0c00021 | Chromatin remodeling regulator CECR2 | 1 |
| 32321240 | 10.1021/acs.jmedchem.0c00021 | Bromodomain-containing protein 4 | 1 |
| 32321240 | 10.1021/acs.jmedchem.0c00021 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine