Compound Detail
CHEMBL4203276
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COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C)nc4ccccc34)c12
Basic Information
| ChEMBL ID | CHEMBL4203276 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNOGCBGJHNBSCD-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
6.22
ALogP
6
HBA
1
HBD
89.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.28
Ki 2 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 8.8 | 8.52 | 1.6 | 2 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 8.28 | 7.995 | 5.2 | 2 |
| MV4-11 CHEMBL613835 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.0 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Ki | = | 1.6 | nM | 8.8 | Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... | 28463487 |
| Bromodomain-containing protein 4 | IC50 | = | 5.2 | nM | 8.28 | Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... | 28463487 |
| Bromodomain-containing protein 4 | Ki | = | 5.7 | nM | 8.24 | Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... | 28463487 |
| MV4-11 | IC50 | = | 17.0 | nM | 7.77 | Growth inhibition of human MV4-11 cells after 4 days by WST-8 assay | 28463487 |
| Bromodomain-containing protein 4 | IC50 | = | 19.7 | nM | 7.71 | Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... | 28463487 |
| MOLM-13 | IC50 | = | 69.0 | nM | 7.16 | 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 | ADMET | 3 |
| 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