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Compound Detail

CHEMBL5085064

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C=CC(=O)N1C[C@H]2C[C@@H]1CN2S(=O)(=O)c1ccc(N2CC(CN3CCC([C@@](CN4CCC4)(c4cccc(F)c4)[C@H]4CCC[C@@H]4NC(=O)OC)CC3)(OC)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5085064
Phase Preclinical
Structure Type MOL
InChI Key HFHVSSGMYSWPIR-IXPKHDRGSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

793.0
MW (Da)
4.07
ALogP
9
HBA
1
HBD
115.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H57FN6O6S
MW 793.02
Aromatic Rings 2
Heavy Atoms 56
NP-Likeness -0.79

Activity Summary

IC50 3 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Menin
CHEMBL1615381
 IC50 8.34 8.34 4.6 1
MV4-11
CHEMBL613835
 IC50 6.36 6.36 436.0 1
MOLM-13
CHEMBL3706572
 IC50 6.3 6.3 504.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Menin IC50 = 4.6 nM 8.34 Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence po... 34196551
MV4-11 IC50 = 436.0 nM 6.36 Anti-proliferative activity against human MV4-11 cells harboring MLL/AF4 fusion ... 34196551
MOLM-13 IC50 = 504.0 nM 6.3 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 Menin 5
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