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Compound Detail

CHEMBL5557085

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Nc1ncnc2c1c(-c1ccc(F)cc1)cn2C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5557085
Phase Preclinical
Structure Type MOL
InChI Key TWHTYNNCJTZICG-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

560.7
MW (Da)
4.53
ALogP
8
HBA
1
HBD
97.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H33FN6O2S
MW 560.70
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.32

Activity Summary

IC50 3 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Menin
CHEMBL1615381
 IC50 6.33 6.33 470.0 1
MV4-11
CHEMBL613835
 IC50 5.9 5.9 1260.0 1
HL-60
CHEMBL383
 IC50 5.12 5.12 7500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Menin IC50 = 470.0 nM 6.33 Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence po... 38367493
MV4-11 IC50 = 1260.0 nM 5.9 Antiproliferative activity against human MV4-11 cells incubated for 72 hrs by MT... 38367493
HL-60 IC50 = 7500.0 nM 5.12 Antiproliferative activity against human HL-60 cells incubated for 72 hrs by MTT... 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