Compound Detail
CHEMBL4213481
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Basic Information
| ChEMBL ID | CHEMBL4213481 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUJSICQRNVBQDS-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
420.5
MW (Da)
3.12
ALogP
6
HBA
1
HBD
88.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.26
IC50 1 meas. best 8.64
Ki 1 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| MX1 CHEMBL613704 | EC50 | 8.26 | 8.26 | 5.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 504.59 | ng.hr.mL-1 | Mus musculus |
| CL | 65.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 140.0 | mL.min-1.kg-1 | Mus musculus |
| F | - | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 2.3 | nM | 8.64 | Binding affinity to BRD4 in human H1299 cells stably expressing E2 and HPV16-LCR... | 29678460 |
| Bromodomain-containing protein 4 | Ki | = | 2.9 | nM | 8.54 | Binding affinity to His-tagged BRD4 bromodomain 1 to 2 (K57 to K550 amino acids)... | 29678460 |
| MX1 | EC50 | = | 5.5 | nM | 8.26 | Antiproliferative activity against human MX1 cells incubated for 72 hrs by cell-... | 29678460 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29678460 | 10.1016/j.bmcl.2018.04.020 | Mus musculus | 3 |
| 29678460 | 10.1016/j.bmcl.2018.04.020 | Bromodomain-containing protein 4 | 2 |
| 29678460 | 10.1016/j.bmcl.2018.04.020 | ADMET | 2 |
| 29678460 | 10.1016/j.bmcl.2018.04.020 | MX1 | 1 |
| 29678460 | 10.1016/j.bmcl.2018.04.020 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine