Compound Detail
CHEMBL3769755
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Basic Information
| ChEMBL ID | CHEMBL3769755 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGRCIHACOIMRKY-HNNXBMFYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
414.9
MW (Da)
4.36
ALogP
7
HBA
0
HBD
69.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.74
Ki 2 meas. best 7.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 7.78 | 7.775 | 16.7 | 2 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.74 | 7.74 | 18.2 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| Translocator protein CHEMBL5742 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Ki | = | 16.7 | nM | 7.78 | Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) exp... | 28368119 |
| Bromodomain-containing protein 4 | Ki | = | 17.0 | nM | 7.77 | Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown orig... | 28268136 |
| Bromodomain-containing protein 4 | IC50 | = | 18.2 | nM | 7.74 | Time Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: An express... | - |
| NON-PROTEIN TARGET | IC50 | = | 38.0 | nM | 7.42 | Immunosuppressive activity in BALB/c mouse splenic T cells assessed as inhibitio... | 26869194 |
| Translocator protein | IC50 | = | 400.0 | nM | 6.4 | Inhibition of peripheral-type benzodiazepine receptor (unknown origin) | 29718665 |
| Adenosine receptor A3 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of adenosine A3 receptor (unknown origin) | 29718665 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL5724709 | HEK-293T | 2 |
| - | 10.6019/CHEMBL5724709 | U2OS | 2 |
| - | 10.6019/CHEMBL5724709 | Fibroblast | 2 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
| 26869194 | 10.1016/j.bmcl.2016.01.084 | NON-PROTEIN TARGET | 1 |
| - | 10.6019/CHEMBL5724796 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5724796 | Peregrin | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| - | 10.6019/EOS300108 | HepG2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 29718665 | 10.1021/acs.jmedchem.7b01921 | Adenosine receptor A3 | 1 |
| 29718665 | 10.1021/acs.jmedchem.7b01921 | Translocator protein | 1 |
| 28368119 | 10.1021/acs.jmedchem.7b00017 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine