Compound Detail
CHEMBL4064089
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Basic Information
| ChEMBL ID | CHEMBL4064089 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AITMUTNEKRWIEC-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
4.23
ALogP
5
HBA
2
HBD
93.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.68
Ki 1 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| MX1 CHEMBL613704 | EC50 | 7.68 | 7.68 | 21.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | EC50 | 7.33 | 7.33 | 47.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2166.67 | mL.min-1.kg-1 | Mus musculus |
| CL | 333.33 | mL.min-1.kg-1 | Mus musculus |
| F | 33.0 | % | Mus musculus |
| T1/2 | 5.6 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Ki | = | 5.5 | nM | 8.26 | Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown orig... | 28268136 |
| MX1 | EC50 | = | 21.0 | nM | 7.68 | Antiproliferative activity against human MX1 cells incubated over 72 hrs by Cell... | 28268136 |
| Bromodomain-containing protein 4 | EC50 | = | 47.0 | nM | 7.33 | Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing... | 28268136 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28268136 | 10.1016/j.bmcl.2017.02.057 | Mus musculus | 3 |
| 28268136 | 10.1016/j.bmcl.2017.02.057 | Bromodomain-containing protein 4 | 2 |
| 28268136 | 10.1016/j.bmcl.2017.02.057 | MX1 | 1 |
| 28268136 | 10.1016/j.bmcl.2017.02.057 | Plasma | 1 |
| 28268136 | 10.1016/j.bmcl.2017.02.057 | Liver | 1 |
| 28268136 | 10.1016/j.bmcl.2017.02.057 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine