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Compound Detail

CHEMBL5075855

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COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5075855
Phase Preclinical
Structure Type MOL
InChI Key XLEQKAXPJNXRIT-IUKTVIPNSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

652.9
MW (Da)
5.08
ALogP
7
HBA
1
HBD
82.2
PSA (Ų)
0.36
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H49FN4O4S
MW 652.88
Aromatic Rings 2
Heavy Atoms 46
NP-Likeness -1.32

Activity Summary

IC50 3 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Menin
CHEMBL1615381
 IC50 8.46 8.46 3.5 1
MV4-11
CHEMBL613835
 IC50 6.98 6.98 105.0 1
MOLM-13
CHEMBL3706572
 IC50 6.56 6.56 274.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Menin IC50 = 3.5 nM 8.46 Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence po... 34196551
MV4-11 IC50 = 105.0 nM 6.98 Anti-proliferative activity against human MV4-11 cells harboring MLL/AF4 fusion ... 34196551
MOLM-13 IC50 = 274.0 nM 6.56 Anti-proliferative activity against human MOLM-13 cells harboring MLL/AF9 fusion... 34196551

Literature References

PubMed DOI Target Context # Activities
34196551 10.1021/acs.jmedchem.1c00789 ADMET 3
34196551 10.1021/acs.jmedchem.1c00789 Menin 1
34196551 10.1021/acs.jmedchem.1c00789 MV4-11 1
34196551 10.1021/acs.jmedchem.1c00789 MOLM-13 1

Data from ChEMBL 36 via Core Engine