Compound Detail
CHEMBL5205388
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C[C@H]1C[C@@H](O)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1
Basic Information
| ChEMBL ID | CHEMBL5205388 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSGDUDAFETZSPM-IATAILRESA-N |
1
Targets
3
Activities
2
Assay Types
8
PK Parameters
9
Publications
0
Known Names
Molecular Properties
547.0
MW (Da)
4.15
ALogP
9
HBA
3
HBD
104.5
PSA (Ų)
0.45
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.15
IC50 1 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B-cell lymphoma 6 protein CHEMBL4105786 | EC50 | 9.15 | 9.075 | 0.7 | 2 |
| B-cell lymphoma 6 protein CHEMBL4105786 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.7 | mL.min-1.kg-1 | Mus musculus |
| CL | 4670.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 3947.0 | nM | Mus musculus |
| F | 44.0 | % | Mus musculus |
| Fu | 0.09 | nM | Mus musculus |
| Fu | 0.0013 | - | - |
| Fu | 0.09 | nM | Mus musculus |
| T1/2 | 1.15 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B-cell lymphoma 6 protein | EC50 | = | 0.7 | nM | 9.15 | Degradation of BCL6 in human OCI-Ly1 cells incubated for 2 hrs by MSD assay | 35653645 |
| B-cell lymphoma 6 protein | EC50 | = | 1.0 | nM | 9.0 | Degradation of BCL6 in human KARPAS-422 cells by MSD assay | 35653645 |
| B-cell lymphoma 6 protein | IC50 | = | 2.2 | nM | 8.66 | Inhibition of N-terminal thioredoxin-His6 tagged human BCL6 BTB domain (5 to 129... | 35653645 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35653645 | 10.1021/acs.jmedchem.1c02175 | ADMET | 19 |
| 35653645 | 10.1021/acs.jmedchem.1c02175 | B-cell lymphoma 6 protein | 5 |
| 35653645 | 10.1021/acs.jmedchem.1c02175 | HT | 3 |
| 35653645 | 10.1021/acs.jmedchem.1c02175 | Unchecked | 2 |
| 35653645 | 10.1021/acs.jmedchem.1c02175 | No relevant target | 2 |
| 35653645 | 10.1021/acs.jmedchem.1c02175 | OCI-Ly1 | 1 |
| 35653645 | 10.1021/acs.jmedchem.1c02175 | KARPAS-422 | 1 |
| 35653645 | 10.1021/acs.jmedchem.1c02175 | SUD4 | 1 |
| 35653645 | 10.1021/acs.jmedchem.1c02175 | OCI-Ly3 | 1 |
Data from ChEMBL 36 via Core Engine