Compound Detail
CHEMBL4209113
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Basic Information
| ChEMBL ID | CHEMBL4209113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBBHADVVTLEPSZ-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
409.4
MW (Da)
5.54
ALogP
5
HBA
2
HBD
92.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.26
Ki 2 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 8.96 | 8.635 | 1.1 | 2 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 8.26 | 7.975 | 5.5 | 2 |
| MV4-11 CHEMBL613835 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 6.69 | 6.69 | 205.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Ki | = | 1.1 | nM | 8.96 | Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... | 28463487 |
| Bromodomain-containing protein 4 | Ki | = | 4.9 | nM | 8.31 | Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... | 28463487 |
| Bromodomain-containing protein 4 | IC50 | = | 5.5 | nM | 8.26 | Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... | 28463487 |
| Bromodomain-containing protein 4 | IC50 | = | 20.3 | nM | 7.69 | Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... | 28463487 |
| MV4-11 | IC50 | = | 57.0 | nM | 7.24 | Growth inhibition of human MV4-11 cells after 4 days by WST-8 assay | 28463487 |
| MOLM-13 | IC50 | = | 205.0 | nM | 6.69 | Growth inhibition of human MOLM13 cells after 4 days by WST-8 assay | 28463487 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28463487 | 10.1021/acs.jmedchem.7b00193 | Bromodomain-containing protein 4 | 4 |
| 28463487 | 10.1021/acs.jmedchem.7b00193 | MV4-11 | 1 |
| 28463487 | 10.1021/acs.jmedchem.7b00193 | MOLM-13 | 1 |
Data from ChEMBL 36 via Core Engine