Compound Detail
CHEMBL4644443
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CCS(=O)(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2Cc1c(C)cccc1C
Basic Information
| ChEMBL ID | CHEMBL4644443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQXMGQLEUWRUDX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
4.92
ALogP
5
HBA
2
HBD
88.9
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 6.8 | 6.8 | 158.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 35.0 | nM | 7.46 | Growth inhibition of fulvestrant-resistant human MCF7:CFR cells measured after 5... | 32453591 |
| Bromodomain-containing protein 4 | IC50 | = | 158.0 | nM | 6.8 | Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombin... | 32453591 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32453591 | 10.1021/acs.jmedchem.0c00456 | Bromodomain-containing protein 4 | 1 |
| 32453591 | 10.1021/acs.jmedchem.0c00456 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine