Compound Detail
CHEMBL3828191
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Basic Information
| ChEMBL ID | CHEMBL3828191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQWDVNSBYDXPIO-CQSZACIVSA-N |
4
Targets
7
Activities
2
Assay Types
5
PK Parameters
20
Publications
0
Known Names
Molecular Properties
409.5
MW (Da)
1.94
ALogP
7
HBA
2
HBD
80.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.6
Kd 1 meas. best 9.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peregrin CHEMBL3132741 | Kd | 9.5 | 9.5 | 0.3 | 1 |
| Peregrin CHEMBL3132741 | IC50 | 8.6 | 8.1333 | 2.5 | 3 |
| Bromodomain-containing protein 1 CHEMBL2176774 | IC50 | 5.1 | 5.1 | 7943.3 | 1 |
| Bromodomain and PHD finger-containing protein 3 CHEMBL3108644 | IC50 | 4.8 | 4.8 | 15848.9 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 4.7 | 4.7 | 19952.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 107.0 | mL.min-1.kg-1 | Mus musculus |
| F | 85.0 | % | Mus musculus |
| F | 22.0 | % | Mus musculus |
| Fu | 0.079 | - | Mus musculus |
| T1/2 | 1.7 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peregrin | Kd | = | 0.3162 | nM | 9.5 | Inhibition of human BRPF1 by BROMOscan assay | 27326325 |
| Peregrin | IC50 | = | 2.512 | nM | 8.6 | Inhibition of full length BRPF1 in human HUT78 cell nuclear/chromatin extract af... | 27326325 |
| Peregrin | IC50 | = | 7.943 | nM | 8.1 | Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-F... | 27326325 |
| Peregrin | IC50 | = | 19.95 | nM | 7.7 | Binding affinity to NanoLuc-tagged BRPF1 isoform 1 bromodomain (625 to 735 resid... | 27326325 |
| Bromodomain-containing protein 1 | IC50 | = | 7943.28 | nM | 5.1 | Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6His... | 27326325 |
| Bromodomain and PHD finger-containing protein 3 | IC50 | = | 15848.93 | nM | 4.8 | Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6His... | 27326325 |
| Bromodomain-containing protein 4 | IC50 | = | 19952.62 | nM | 4.7 | Inhibition of Alexa Fluor 647-tagged I-BET762 binding to recombinant truncated 6... | 27326325 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27326325 | 10.1021/acsmedchemlett.6b00092 | Unchecked | 34 |
| 27326325 | 10.1021/acsmedchemlett.6b00092 | Mus musculus | 4 |
| 27326325 | 10.1021/acsmedchemlett.6b00092 | Peregrin | 4 |
| 27326325 | 10.1021/acsmedchemlett.6b00092 | Bromodomain-containing protein 4 | 2 |
| 27326325 | 10.1021/acsmedchemlett.6b00092 | No relevant target | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/EOS300108 | HepG2 | 1 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 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/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 27326325 | 10.1021/acsmedchemlett.6b00092 | Molecular identity unknown | 1 |
| 27326325 | 10.1021/acsmedchemlett.6b00092 | Bromodomain and PHD finger-containing protein 3 | 1 |
Data from ChEMBL 36 via Core Engine