Compound Detail
CHEMBL4214978
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COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)[nH]c4ccc(F)cc34)c12
Basic Information
| ChEMBL ID | CHEMBL4214978 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQEPKTZJLQDGFX-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
5.99
ALogP
5
HBA
2
HBD
92.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.64
Ki 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 8.64 | 8.445 | 2.3 | 2 |
| MV4-11 CHEMBL613835 | IC50 | 8.29 | 8.29 | 5.1 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Ki | = | 0.9 | nM | 9.05 | Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... | 28463487 |
| Bromodomain-containing protein 4 | IC50 | = | 2.3 | nM | 8.64 | Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... | 28463487 |
| MV4-11 | IC50 | = | 5.1 | nM | 8.29 | Growth inhibition of human MV4-11 cells after 4 days by WST-8 assay | 28463487 |
| Bromodomain-containing protein 4 | IC50 | = | 5.6 | nM | 8.25 | Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... | 28463487 |
| MOLM-13 | IC50 | = | 51.0 | nM | 7.29 | 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