Compound Detail
CHEMBL4552460
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Basic Information
| ChEMBL ID | CHEMBL4552460 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSTIJUIBDSTMMW-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
363.5
MW (Da)
3.98
ALogP
6
HBA
1
HBD
64.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.89
EC50 1 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 5.89 | 5.57 | 1300.0 | 4 |
| MM1.S CHEMBL4296471 | EC50 | 5.54 | 5.54 | 2900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 29.7 | mL.min-1.g-1 | Homo sapiens |
| Fu | 0.13 | - | Homo sapiens |
| T1/2 | 0.7783 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of biotinylated histone H4 peptide binding to BRD4 bromodomain 1 (44 ... | 31531200 |
| MM1.S | EC50 | = | 2900.0 | nM | 5.54 | Antiproliferative activity against human MM1S cells assessed as reduction in cel... | 31531200 |
| Bromodomain-containing protein 4 | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli ... | 31531200 |
| Bromodomain-containing protein 4 | IC50 | = | 2880.0 | nM | 5.54 | Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method | 34236185 |
| Bromodomain-containing protein 4 | IC50 | = | 4930.0 | nM | 5.31 | Binding affinity to BRD4 BD2 (unknown origin) by fluorescence anisotropy method | 34236185 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31531200 | 10.1021/acsmedchemlett.9b00227 | Bromodomain-containing protein 4 | 3 |
| 34236185 | 10.1021/acs.jmedchem.1c00933 | ADMET | 3 |
| 34236185 | 10.1021/acs.jmedchem.1c00933 | Bromodomain-containing protein 4 | 2 |
| 31531200 | 10.1021/acsmedchemlett.9b00227 | MM1.S | 1 |
| 34236185 | 10.1021/acs.jmedchem.1c00933 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine