Compound Detail
CHEMBL4208405
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Basic Information
| ChEMBL ID | CHEMBL4208405 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFPGYGQGGBHUJW-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
7
PK Parameters
6
Publications
0
Known Names
Molecular Properties
423.5
MW (Da)
5.85
ALogP
5
HBA
2
HBD
92.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.96
Ki 1 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 8.96 | 8.63 | 1.1 | 2 |
| MV4-11 CHEMBL613835 | IC50 | 8.18 | 8.18 | 6.6 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 13444.7 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 31.67 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 3298.86 | nM | Rattus norvegicus |
| T1/2 | 1.7 | hr | Rattus norvegicus |
| T1/2 | 0.06667 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 0.1333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Ki | = | 0.7 | nM | 9.15 | Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... | 28463487 |
| Bromodomain-containing protein 4 | IC50 | = | 1.1 | nM | 8.96 | Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... | 28463487 |
| Bromodomain-containing protein 4 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... | 28463487 |
| MV4-11 | IC50 | = | 6.6 | nM | 8.18 | Growth inhibition of human MV4-11 cells after 4 days by WST-8 assay | 28463487 |
| MOLM-13 | IC50 | = | 65.0 | nM | 7.19 | 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 | Rattus norvegicus | 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 |
| 28463487 | 10.1021/acs.jmedchem.7b00193 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine