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Compound Detail

CHEMBL4528850

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N#Cc1ccc(N2CCCC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4528850
Phase Preclinical
Structure Type MOL
InChI Key DRMSIRORFBINAW-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

482.7
MW (Da)
5.72
ALogP
4
HBA
1
HBD
42.3
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H42N4
MW 482.72
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.73

Activity Summary

IC50 3 meas. best 5.4
Ki 1 meas. best 5.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Menin
CHEMBL1615381
 Ki 5.67 5.67 2130.0 1
Menin
CHEMBL1615381
 IC50 5.4 5.29 4000.0 2
MV4-11
CHEMBL613835
 IC50 5.4 5.4 3960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Menin Ki = 2130.0 nM 5.67 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110
MV4-11 IC50 = 3960.0 nM 5.4 Growth inhibition of human MV4-11 cells after 4 days by WST-8 assay 31244110
Menin IC50 = 4000.0 nM 5.4 Fluorescence Polarization (FP) Competitive Binding Assay: A fluorescence polariz... -
Menin IC50 = 6600.0 nM 5.18 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 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