Compound Detail
CHEMBL3885241
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Basic Information
| ChEMBL ID | CHEMBL3885241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVMNEZGNJGWWQS-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
468.0
MW (Da)
4.62
ALogP
5
HBA
3
HBD
87.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.05
Kd 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| WD repeat-containing protein 5 CHEMBL1075317 | IC50 | 7.05 | 7.05 | 88.7 | 1 |
| WD repeat-containing protein 5 CHEMBL1075317 | Kd | 6.7 | 6.7 | 202.0 | 1 |
| MLL1/ASH2L/RBBP5/WDR5 complex CHEMBL3137282 | IC50 | 5.78 | 5.78 | 1650.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.75 | 4.75 | 17700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| WD repeat-containing protein 5 | IC50 | = | 88.7 | nM | 7.05 | Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluoresce... | 27598236 |
| WD repeat-containing protein 5 | Kd | = | 202.0 | nM | 6.7 | Binding affinity to human WDR5 by isothermal titration calorimetry | 27598236 |
| MLL1/ASH2L/RBBP5/WDR5 complex | IC50 | = | 1650.0 | nM | 5.78 | Inhibition of recombinant MLL1/ASH2L/RBBP5/WDR5 complex histone methyltransferas... | 27598236 |
| NON-PROTEIN TARGET | IC50 | = | 17700.0 | nM | 4.75 | 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 | MV4-11 | 13 |
| 27598236 | 10.1016/j.ejmech.2016.08.036 | Histone-lysine N-methyltransferase 2A/WDR5 | 8 |
| 31923859 | 10.1016/j.ejmech.2019.112027 | Histone-lysine N-methyltransferase 2A/WDR5 | 4 |
| 27598236 | 10.1016/j.ejmech.2016.08.036 | NON-PROTEIN TARGET | 3 |
| 27598236 | 10.1016/j.ejmech.2016.08.036 | MLL1/ASH2L/RBBP5/WDR5 complex | 2 |
| 27598236 | 10.1016/j.ejmech.2016.08.036 | WD repeat-containing protein 5 | 2 |
Data from ChEMBL 36 via Core Engine