Compound Detail
CHEMBL5272148
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CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(NC=O)(C4)C5)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
Basic Information
| ChEMBL ID | CHEMBL5272148 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBFYNGBMAACLAT-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
636.8
MW (Da)
5.72
ALogP
9
HBA
3
HBD
110.9
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Menin/Histone-lysine N-methyltransferase MLL CHEMBL2093861 | IC50 | 9.3 | 9.295 | 0.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Menin/Histone-lysine N-methyltransferase MLL | IC50 | = | 0.5 | nM | 9.3 | Inhibition of human Menin to MLL protein-protein interaction | 34726905 |
| Menin/Histone-lysine N-methyltransferase MLL | IC50 | = | 0.51 | nM | 9.29 | Inhibition of human menin-MLL (unknown origin) protein-protein interaction by fl... | 38367493 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34726905 | 10.1021/acs.jmedchem.1c00872 | MV4-11 | 1 |
| 34726905 | 10.1021/acs.jmedchem.1c00872 | MOLM-13 | 1 |
| 34726905 | 10.1021/acs.jmedchem.1c00872 | Menin/Histone-lysine N-methyltransferase MLL | 1 |
| 38367493 | 10.1016/j.ejmech.2024.116226 | Menin/Histone-lysine N-methyltransferase MLL | 1 |
Data from ChEMBL 36 via Core Engine