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Compound Detail

CHEMBL4551865

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CC(C)N1Cc2ccccc2C(C2CCCC2)(C2CCN(CC3CN(c4ccc(S(=O)(=O)c5ccncc5)cc4)C3)CC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4551865
Phase Preclinical
Structure Type MOL
InChI Key JHWOZNHPOMQEEW-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

612.9
MW (Da)
6.41
ALogP
6
HBA
0
HBD
56.8
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H48N4O2S
MW 612.88
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness -0.75

Activity Summary

IC50 3 meas. best 8.15
Ki 1 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Menin
CHEMBL1615381
 Ki 8.85 8.85 1.4 1
Menin
CHEMBL1615381
 IC50 8.15 8.15 7.0 2
MV4-11
CHEMBL613835
 IC50 6.04 6.04 910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Menin Ki = 1.4 nM 8.85 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110
Menin IC50 = 7.0 nM 8.15 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110
Menin IC50 = 7.0 nM 8.15 Fluorescence Polarization (FP) Competitive Binding Assay: A fluorescence polariz... -
MV4-11 IC50 = 910.0 nM 6.04 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