Compound Detail
CHEMBL4075567
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Basic Information
| ChEMBL ID | CHEMBL4075567 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTAFIPPKROYDAD-UHFFFAOYSA-N |
2
Targets
5
Activities
3
Assay Types
6
PK Parameters
9
Publications
0
Known Names
Molecular Properties
474.0
MW (Da)
5.01
ALogP
6
HBA
0
HBD
74.6
PSA (Ų)
0.52
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.24
IC50 1 meas. best 9.03
Ki 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 9.03 | 9.03 | 0.9 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| MX1 CHEMBL613704 | EC50 | 8.24 | 8.065 | 5.7 | 2 |
| Bromodomain-containing protein 4 CHEMBL1163125 | EC50 | 7.8 | 7.8 | 16.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 166.67 | mL.min-1.kg-1 | Homo sapiens |
| CL | 883.33 | mL.min-1.kg-1 | Mus musculus |
| CL | 700.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 166.67 | mL.min-1.kg-1 | Mus musculus |
| F | 41.0 | % | Mus musculus |
| Fu | 0.04 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 0.93 | nM | 9.03 | Inhibition of recombinant His-tagged BRD4 (unknown origin) using biotinylated ac... | 28195723 |
| Bromodomain-containing protein 4 | Ki | = | 2.0 | nM | 8.7 | Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) exp... | 28368119 |
| MX1 | EC50 | = | 5.7 | nM | 8.24 | Antiproliferative activity against human MX1 cells after 72 hrs by CellTiter-Glo... | 28195723 |
| MX1 | EC50 | = | 13.0 | nM | 7.89 | Antiproliferative activity against human MX1 cells after 72 hrs by Cell Titer Gl... | 28368119 |
| Bromodomain-containing protein 4 | EC50 | = | 16.0 | nM | 7.8 | Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferas... | 28368119 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28368119 | 10.1021/acs.jmedchem.7b00017 | Mus musculus | 4 |
| 28368119 | 10.1021/acs.jmedchem.7b00017 | Liver | 3 |
| 28368119 | 10.1021/acs.jmedchem.7b00017 | Bromodomain-containing protein 4 | 2 |
| 28368119 | 10.1021/acs.jmedchem.7b00017 | No relevant target | 2 |
| 28195723 | 10.1021/acs.jmedchem.6b01761 | MX1 | 1 |
| 28195723 | 10.1021/acs.jmedchem.6b01761 | Mus musculus | 1 |
| 28195723 | 10.1021/acs.jmedchem.6b01761 | Bromodomain-containing protein 4 | 1 |
| 28368119 | 10.1021/acs.jmedchem.7b00017 | MX1 | 1 |
| 28368119 | 10.1021/acs.jmedchem.7b00017 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine