Compound Detail
CHEMBL5184080
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O=S(=O)(c1ccncc1)c1ccc(N2CC(CN3CCC(Nc4ncnc5ccc(Cl)nc45)CC3)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL5184080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHHNJHMFVHNJBO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
550.1
MW (Da)
3.92
ALogP
9
HBA
1
HBD
104.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Menin/Histone-lysine N-methyltransferase MLL CHEMBL2093861 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Menin/Histone-lysine N-methyltransferase MLL | IC50 | = | 30.0 | nM | 7.52 | Inhibition of Menin/fluorescein labeled MLL(4 to 43 residues) (unknown origin) p... | 36173787 |
| MV4-11 | IC50 | = | 2000.0 | nM | 5.7 | Antiproliferative activity against human MV4-11 cells harboring MLL-AF4 assessed... | 36173787 |
| HL-60 | IC50 | = | 8800.0 | nM | 5.06 | Antiproliferative activity against human HL-60 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