Compound Detail
CHEMBL4101823
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Basic Information
| ChEMBL ID | CHEMBL4101823 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAKFUGAXXSUDKO-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
3.88
ALogP
7
HBA
1
HBD
110.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.28
Ki 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| MX1 CHEMBL613704 | EC50 | 7.28 | 7.28 | 53.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | EC50 | 7.26 | 7.26 | 55.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 26.67 | mL.min-1.kg-1 | Homo sapiens |
| CL | 76.67 | mL.min-1.kg-1 | Mus musculus |
| CL | 43.33 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Ki | = | 16.0 | nM | 7.8 | Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) exp... | 28368119 |
| MX1 | EC50 | = | 53.0 | nM | 7.28 | Antiproliferative activity against human MX1 cells after 72 hrs by Cell Titer Gl... | 28368119 |
| Bromodomain-containing protein 4 | EC50 | = | 55.0 | nM | 7.26 | 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 | Liver | 3 |
| 28368119 | 10.1021/acs.jmedchem.7b00017 | Bromodomain-containing protein 4 | 2 |
| 28368119 | 10.1021/acs.jmedchem.7b00017 | MX1 | 1 |
Data from ChEMBL 36 via Core Engine