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Compound Detail

CHEMBL4448045

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N#Cc1ccc(OCCCN2CCC(C3(C4CCCC4)NCCc4ccccc43)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4448045
Phase Preclinical
Structure Type MOL
InChI Key IUELPAAABCQQDW-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

443.6
MW (Da)
5.27
ALogP
4
HBA
1
HBD
48.3
PSA (Ų)
0.59
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H37N3O
MW 443.64
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.54

Activity Summary

IC50 3 meas. best 7.15
Ki 1 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Menin
CHEMBL1615381
 Ki 7.66 7.66 22.0 1
Menin
CHEMBL1615381
 IC50 7.15 7.15 71.0 2
MV4-11
CHEMBL613835
 IC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Menin Ki = 22.0 nM 7.66 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110
Menin IC50 = 71.0 nM 7.15 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110
Menin IC50 = 71.0 nM 7.15 Fluorescence Polarization (FP) Competitive Binding Assay: A fluorescence polariz... -
MV4-11 IC50 = 1400.0 nM 5.85 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