Compound Detail
CHEMBL3884726
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Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)C4CCNCC4)cc3)ccc2N2CCN(C)CC2)c1Cl
Basic Information
| ChEMBL ID | CHEMBL3884726 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZWZZEUKNASAHM-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
579.1
MW (Da)
4.98
ALogP
6
HBA
4
HBD
102.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.07
Kd 1 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| WD repeat-containing protein 5 CHEMBL1075317 | Kd | 8.12 | 8.12 | 7.5 | 1 |
| WD repeat-containing protein 5 CHEMBL1075317 | IC50 | 8.07 | 8.07 | 8.5 | 1 |
| MLL1/ASH2L/RBBP5/WDR5 complex CHEMBL3137282 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| WD repeat-containing protein 5 | Kd | = | 7.5 | nM | 8.12 | Binding affinity to human WDR5 by isothermal titration calorimetry | 27598236 |
| WD repeat-containing protein 5 | IC50 | = | 8.5 | nM | 8.07 | Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluoresce... | 27598236 |
| MLL1/ASH2L/RBBP5/WDR5 complex | IC50 | = | 300.0 | nM | 6.52 | Inhibition of recombinant MLL1/ASH2L/RBBP5/WDR5 complex histone methyltransferas... | 27598236 |
| NON-PROTEIN TARGET | IC50 | = | 9200.0 | nM | 5.04 | Antiproliferative activity against human MV4-11 cells harboring MLL-AF4 fusion p... | 27598236 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27598236 | 10.1016/j.ejmech.2016.08.036 | NON-PROTEIN TARGET | 3 |
| 27598236 | 10.1016/j.ejmech.2016.08.036 | WD repeat-containing protein 5 | 2 |
| 27598236 | 10.1016/j.ejmech.2016.08.036 | MLL1/ASH2L/RBBP5/WDR5 complex | 1 |
Data from ChEMBL 36 via Core Engine