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Compound Detail

CHEMBL5562800

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CC(C)(C)OC(=O)N1CC(S(=O)(=O)c2ccc(N3CC(CN4CCC(n5cc(-c6ccc(F)cc6)c6c(N)ncnc65)CC4)C3)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5562800
Phase Preclinical
Structure Type MOL
InChI Key DSWMTMSAWLJZQF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

675.8
MW (Da)
4.99
ALogP
10
HBA
1
HBD
126.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H42FN7O4S
MW 675.83
Aromatic Rings 4
Heavy Atoms 48
NP-Likeness -1.23

Activity Summary

IC50 2 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Menin
CHEMBL1615381
 IC50 5.94 5.94 1140.0 1
MV4-11
CHEMBL613835
 IC50 5.87 5.87 1350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Menin IC50 = 1140.0 nM 5.94 Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence po... 38367493
MV4-11 IC50 = 1350.0 nM 5.87 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