Compound Detail
CHEMBL5394661
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Cn1c(=O)c2c(c3cc(Nc4nc(N5[C@@H]6COC[C@H]5C[C@H](O)C6)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
Basic Information
| ChEMBL ID | CHEMBL5394661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSEFNIYZBRIBKB-HGFRQNNFSA-N |
2
Targets
2
Activities
1
Assay Types
7
PK Parameters
4
Publications
0
Known Names
Molecular Properties
575.0
MW (Da)
3.67
ALogP
10
HBA
3
HBD
113.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B-cell lymphoma 6 protein CHEMBL4105786 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| BCL-6/NCOR2 CHEMBL4523673 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7619.01 | ng.hr.mL-1 | Mus musculus |
| CL | 49.0 | mL.min-1.g-1 | Mus musculus |
| CL | 7.3 | mL.min-1.kg-1 | Mus musculus |
| CL | 1132.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 6904.0 | nM | Mus musculus |
| F | 66.0 | % | Mus musculus |
| T1/2 | 0.68 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B-cell lymphoma 6 protein | IC50 | = | 1.3 | nM | 8.89 | Inhibition of N-terminal Trx/6His/HRV3C-tagged human BCL6 BTB domain (5 to 129 r... | 37026591 |
| BCL-6/NCOR2 | IC50 | = | 4.5 | nM | 8.35 | Inhibition of C-terminal NanoLuc-fused BCL6 (unknown origin)/Halo-tagged SMRT (u... | 37026591 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37026591 | 10.1021/acs.jmedchem.3c00155 | ADMET | 14 |
| 37026591 | 10.1021/acs.jmedchem.3c00155 | BCL-6/NCOR2 | 4 |
| 37026591 | 10.1021/acs.jmedchem.3c00155 | No relevant target | 2 |
| 37026591 | 10.1021/acs.jmedchem.3c00155 | B-cell lymphoma 6 protein | 1 |
Data from ChEMBL 36 via Core Engine