Compound Detail
CHEMBL5201049
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O=S(=O)(c1ccc(N2CC(CN3CCC(Nc4ncnc5ccc(Cl)nc45)CC3)C2)cc1)C1CC1
Basic Information
| ChEMBL ID | CHEMBL5201049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAQXRXLELGMMTP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
513.1
MW (Da)
3.63
ALogP
8
HBA
1
HBD
91.3
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Menin/Histone-lysine N-methyltransferase MLL CHEMBL2093861 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Menin/Histone-lysine N-methyltransferase MLL | IC50 | = | 90.0 | nM | 7.05 | Inhibition of Menin/fluorescein labeled MLL(4 to 43 residues) (unknown origin) p... | 36173787 |
| MV4-11 | IC50 | = | 6600.0 | nM | 5.18 | Antiproliferative activity against human MV4-11 cells harboring MLL-AF4 assessed... | 36173787 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36173787 | 10.1021/acs.jmedchem.2c01313 | Menin/Histone-lysine N-methyltransferase MLL | 1 |
| 36173787 | 10.1021/acs.jmedchem.2c01313 | MV4-11 | 1 |
| 36173787 | 10.1021/acs.jmedchem.2c01313 | HL-60 | 1 |
| 36173787 | 10.1021/acs.jmedchem.2c01313 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine