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Compound Detail

CHEMBL5557705

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Nc1ncnc2c1c(-c1ccc(F)cc1)cn2C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CCC4)cc3)C2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5557705
Phase Preclinical
Structure Type MOL
InChI Key VGZVOSFYAKUYAO-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

574.7
MW (Da)
4.92
ALogP
8
HBA
1
HBD
97.3
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H35FN6O2S
MW 574.73
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.30

Activity Summary

IC50 3 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Menin
CHEMBL1615381
 IC50 6.28 6.28 530.0 1
MV4-11
CHEMBL613835
 IC50 5.77 5.77 1690.0 1
HL-60
CHEMBL383
 IC50 5.06 5.06 8800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Menin IC50 = 530.0 nM 6.28 Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence po... 38367493
MV4-11 IC50 = 1690.0 nM 5.77 Antiproliferative activity against human MV4-11 cells incubated for 72 hrs by MT... 38367493
HL-60 IC50 = 8800.0 nM 5.06 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