Compound Detail
CHEMBL5279363
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C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n4c(nc32)CCC4)c(Cl)c(F)n1
Basic Information
| ChEMBL ID | CHEMBL5279363 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LGAFZGSECXDYIR-ZDUSSCGKSA-N |
3
Targets
4
Activities
2
Assay Types
10
PK Parameters
16
Publications
0
Known Names
Molecular Properties
645.0
MW (Da)
2.86
ALogP
10
HBA
3
HBD
151.6
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.05
Kd 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B-cell lymphoma 6 protein CHEMBL4105786 | Kd | 8.3 | 8.3 | 5.0 | 1 |
| BCL-6/NCOR2 CHEMBL4523673 | Kd | 8.23 | 8.23 | 5.8 | 1 |
| B-cell lymphoma 6 protein CHEMBL4105786 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
| KARPAS-422 CHEMBL2366368 | IC50 | 7.04 | 7.04 | 92.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1338.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 4290.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 22.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 9.1 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 1310.0 | nM | Mus musculus |
| Cmax | 2270.0 | nM | Canis lupus familiaris |
| F | 36.0 | % | Mus musculus |
| F | 47.0 | % | Canis lupus familiaris |
| T1/2 | 1.6 | hr | Mus musculus |
| T1/2 | 6.1 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B-cell lymphoma 6 protein | Kd | = | 5.0 | nM | 8.3 | Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation co... | 36793435 |
| BCL-6/NCOR2 | Kd | = | 5.85 | nM | 8.23 | BCL6-BTB-SMRT Peptide Inhibition Fluorescence Polarization (FP) Screen: This ass... | - |
| B-cell lymphoma 6 protein | IC50 | = | 89.0 | nM | 7.05 | Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells inc... | 36793435 |
| KARPAS-422 | IC50 | = | 92.0 | nM | 7.04 | Antiproliferative activity against human KARPAS-422 cell assessed as cell growth... | 36793435 |
Literature References
Data from ChEMBL 36 via Core Engine