Compound Detail
CHEMBL4589461
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C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3c(=O)[nH]c4ccccc43)ccc2Br)C1
Basic Information
| ChEMBL ID | CHEMBL4589461 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVTODODSQINPLL-ZDUSSCGKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
493.4
MW (Da)
2.76
ALogP
5
HBA
2
HBD
104.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chromatin remodeling regulator CECR2 CHEMBL3108639 | IC50 | 6.3 | 6.3 | 501.2 | 1 |
| ATPase family AAA domain-containing protein 2 CHEMBL2150837 | IC50 | 5.9 | 5.9 | 1258.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chromatin remodeling regulator CECR2 | IC50 | = | 501.19 | nM | 6.3 | Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR... | 32321240 |
| ATPase family AAA domain-containing protein 2 | IC50 | = | 1258.93 | nM | 5.9 | Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (9... | 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