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Compound Detail

CHEMBL4459554

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O=S(=O)(c1ccc(N2CC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1)C1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4459554
Phase Preclinical
Structure Type MOL
InChI Key YPKFPYBBBHEOQJ-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

561.8
MW (Da)
5.78
ALogP
5
HBA
1
HBD
52.6
PSA (Ų)
0.46
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H47N3O2S
MW 561.84
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness -0.68

Activity Summary

IC50 3 meas. best 7.89
Ki 1 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Menin
CHEMBL1615381
 Ki 8.34 8.34 4.6 1
Menin
CHEMBL1615381
 IC50 7.89 7.83 13.0 2
MV4-11
CHEMBL613835
 IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Menin Ki = 4.6 nM 8.34 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110
Menin IC50 = 13.0 nM 7.89 Fluorescence Polarization (FP) Competitive Binding Assay: A fluorescence polariz... -
Menin IC50 = 17.0 nM 7.77 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110
MV4-11 IC50 = 900.0 nM 6.05 Growth inhibition of human MV4-11 cells after 4 days by WST-8 assay 31244110

Literature References

PubMed DOI Target Context # Activities
31244110 10.1021/acs.jmedchem.9b00021 Menin 2
31244110 10.1021/acs.jmedchem.9b00021 MV4-11 1

Data from ChEMBL 36 via Core Engine