Compound Detail
CHEMBL5080584
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Basic Information
| ChEMBL ID | CHEMBL5080584 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSOZHLZHAXOEGJ-UHFFFAOYSA-N |
1
Targets
5
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
564.3
MW (Da)
5.16
ALogP
7
HBA
0
HBD
59.3
PSA (Ų)
0.40
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 8.19
IC50 2 meas. best 6.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Kd | 8.19 | 7.9767 | 6.4 | 3 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 6.07 | 6.03 | 856.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.6 | mL.min-1.g-1 | Homo sapiens |
| Fu | 0.13 | - | Homo sapiens |
| T1/2 | 1.392 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Kd | = | 6.4 | nM | 8.19 | Binding affinity to human partial length BRD4 BD1 expressed in bacterial express... | 34236185 |
| Bromodomain-containing protein 4 | Kd | = | 6.4 | nM | 8.19 | Binding affinity to BRD4 BD1 (unknown origin) assessed as dissociation constant ... | 34236185 |
| Bromodomain-containing protein 4 | Kd | = | 28.0 | nM | 7.55 | Binding affinity to human partial length BRD4 BD2 expressed in bacterial express... | 34236185 |
| Bromodomain-containing protein 4 | IC50 | = | 856.0 | nM | 6.07 | Binding affinity to BRD4 BD2 (unknown origin) by fluorescence anisotropy method | 34236185 |
| Bromodomain-containing protein 4 | IC50 | = | 1020.0 | nM | 5.99 | Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method | 34236185 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34236185 | 10.1021/acs.jmedchem.1c00933 | Bromodomain-containing protein 4 | 5 |
| 34236185 | 10.1021/acs.jmedchem.1c00933 | ADMET | 3 |
| 34236185 | 10.1021/acs.jmedchem.1c00933 | Unchecked | 2 |
| 34236185 | 10.1021/acs.jmedchem.1c00933 | A549 | 1 |
| 34236185 | 10.1021/acs.jmedchem.1c00933 | MM1.S | 1 |
Data from ChEMBL 36 via Core Engine