Compound Detail
CHEMBL4167996
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COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C3CCCC3)c12
Basic Information
| ChEMBL ID | CHEMBL4167996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIXDTTOZJFTQAB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
6.06
ALogP
8
HBA
2
HBD
106.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 7.75 | 7.75 | 17.7 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1... | 30015487 |
| MOLM-13 | IC50 | = | 17.7 | nM | 7.75 | Growth inhibition of human MOLM13 cells after 4 days by WST-8 assay | 30015487 |
| MDA-MB-231 | IC50 | = | 25.0 | nM | 7.6 | Growth inhibition of human MDA-MB-231 cells after 4 days by WST-8 assay | 30015487 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30015487 | 10.1021/acs.jmedchem.8b00483 | Bromodomain-containing protein 4 | 2 |
| 30015487 | 10.1021/acs.jmedchem.8b00483 | MOLM-13 | 1 |
| 30015487 | 10.1021/acs.jmedchem.8b00483 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine