Compound Detail
CHEMBL4066850
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N#Cc1cnn2c3cc(nc12)N1C[C@H](C[C@H]1CC(=O)O)OC/C=C/COc1cc(cc2c1NC(=O)CC2)N3
Basic Information
| ChEMBL ID | CHEMBL4066850 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDAJFSPSLFRVBS-WNJMFGOSSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
515.5
MW (Da)
2.62
ALogP
10
HBA
3
HBD
154.1
PSA (Ų)
0.43
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.77
Kd 1 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B-cell lymphoma 6 protein CHEMBL4105786 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| B-cell lymphoma 6 protein CHEMBL4105786 | Kd | 8.47 | 8.47 | 3.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B-cell lymphoma 6 protein | IC50 | = | 1.7 | nM | 8.77 | Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged huma... | 28485934 |
| B-cell lymphoma 6 protein | Kd | = | 3.4 | nM | 8.47 | Binding affinity to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N m... | 28485934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28485934 | 10.1021/acs.jmedchem.7b00359 | B-cell lymphoma 6 protein | 4 |
Data from ChEMBL 36 via Core Engine