Compound Detail
CHEMBL3609304
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Basic Information
| ChEMBL ID | CHEMBL3609304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWKCRAURLKJCJQ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
2.78
ALogP
8
HBA
2
HBD
102.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.27
Ki 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 7.27 | 7.27 | 54.1 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 5.18 | 5.18 | 6633.0 | 1 |
| Bromodomain testis-specific protein CHEMBL1795185 | IC50 | 4.58 | 4.58 | 25990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 | IC50 | = | 54.1 | nM | 7.27 | Inhibition of human recombinant PLK1 by Z-Lyte assay | 30125504 |
| Bromodomain-containing protein 4 | Ki | = | 1400.0 | nM | 5.85 | Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 aft... | 26191363 |
| Bromodomain-containing protein 4 | IC50 | = | 6633.0 | nM | 5.18 | Inhibition of BRD4-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin... | 30125504 |
| Bromodomain testis-specific protein | IC50 | = | 25990.0 | nM | 4.58 | Inhibition of BRDT-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin... | 30125504 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26191363 | 10.1021/acsmedchemlett.5b00084 | Bromodomain-containing protein 4 | 1 |
| 26191363 | 10.1021/acsmedchemlett.5b00084 | Serine/threonine-protein kinase PLK1 | 1 |
| 26191363 | 10.1021/acsmedchemlett.5b00084 | MV4-11 | 1 |
| 30125504 | 10.1021/acs.jmedchem.8b00765 | Serine/threonine-protein kinase PLK1 | 1 |
| 30125504 | 10.1021/acs.jmedchem.8b00765 | Bromodomain-containing protein 4 | 1 |
| 30125504 | 10.1021/acs.jmedchem.8b00765 | Bromodomain testis-specific protein | 1 |
Data from ChEMBL 36 via Core Engine