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Compound Detail

CHEMBL5083305

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C=CC(=O)N1CCC[C@@H](S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@](CN5CCC5)(c5cccc(F)c5)[C@H]5CCC[C@@H]5NC(=O)OC)CC4)(OC)C3)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5083305
Phase Preclinical
Structure Type MOL
InChI Key XOGANROEWWVGCF-DODHXRRRSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

780.0
MW (Da)
4.86
ALogP
9
HBA
1
HBD
111.7
PSA (Ų)
0.29
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 C42H58FN5O6S
MW 780.02
Aromatic Rings 2
Heavy Atoms 55
NP-Likeness -0.84

Activity Summary

IC50 3 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Menin
CHEMBL1615381
 IC50 8.43 8.43 3.7 1
MV4-11
CHEMBL613835
 IC50 7.13 7.13 74.0 1
MOLM-13
CHEMBL3706572
 IC50 6.73 6.73 188.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Menin IC50 = 3.7 nM 8.43 Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence po... 34196551
MV4-11 IC50 = 74.0 nM 7.13 Anti-proliferative activity against human MV4-11 cells harboring MLL/AF4 fusion ... 34196551
MOLM-13 IC50 = 188.0 nM 6.73 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