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Compound Detail

CHEMBL5555656

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CCS(=O)(=O)c1ccc(N2CC(CN3CCC(n4cc(-c5ccc(F)cc5)c5c(N)ncnc54)CC3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5555656
Phase Preclinical
Structure Type MOL
InChI Key UOBAUSQATQTFAH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

548.7
MW (Da)
4.39
ALogP
8
HBA
1
HBD
97.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33FN6O2S
MW 548.69
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.45

Activity Summary

IC50 2 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Menin
CHEMBL1615381
 IC50 6.35 6.35 450.0 1
MV4-11
CHEMBL613835
 IC50 5.89 5.89 1290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Menin IC50 = 450.0 nM 6.35 Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence po... 38367493
MV4-11 IC50 = 1290.0 nM 5.89 Antiproliferative activity against human MV4-11 cells incubated for 72 hrs by MT... 38367493

Literature References

PubMed DOI Target Context # Activities
38367493 10.1016/j.ejmech.2024.116226 Menin 1
38367493 10.1016/j.ejmech.2024.116226 MV4-11 1
38367493 10.1016/j.ejmech.2024.116226 HL-60 1

Data from ChEMBL 36 via Core Engine