Compound Detail
CHEMBL4458261
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C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)N1C
Basic Information
| ChEMBL ID | CHEMBL4458261 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBAFOBIJSSTSFA-IYBDPMFKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
488.0
MW (Da)
3.22
ALogP
9
HBA
2
HBD
91.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B-cell lymphoma 6 protein CHEMBL4105786 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| BCL-6/NCOR2 CHEMBL4523673 | IC50 | 5.81 | 5.81 | 1550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B-cell lymphoma 6 protein | IC50 | = | 190.0 | nM | 6.72 | Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL... | 32275432 |
| BCL-6/NCOR2 | IC50 | = | 1550.0 | nM | 5.81 | Inhibition of recombinant human Nanoluc-tagged BCL6/Halo-tagged SMRT transfected... | 32275432 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32275432 | 10.1021/acs.jmedchem.9b02076 | B-cell lymphoma 6 protein | 3 |
| 32275432 | 10.1021/acs.jmedchem.9b02076 | No relevant target | 1 |
| 32275432 | 10.1021/acs.jmedchem.9b02076 | BCL-6/NCOR2 | 1 |
Data from ChEMBL 36 via Core Engine