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Compound Detail

CHEMBL4453547

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CCCC(=O)O[C@H]1CCC[C@@H]1[C@](C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4453547
Phase Preclinical
Structure Type MOL
InChI Key HKUPZCLWBVDYRG-MZSJJGOWSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

524.7
MW (Da)
5.68
ALogP
6
HBA
0
HBD
80.4
PSA (Ų)
0.39
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H40N4O2
MW 524.71
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness -0.72

Activity Summary

IC50 2 meas. best 5.96
Ki 1 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Menin
CHEMBL1615381
 Ki 6.46 6.46 350.0 1
Menin
CHEMBL1615381
 IC50 5.96 5.96 1100.0 1
MV4-11
CHEMBL613835
 IC50 4.97 4.97 10700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Menin Ki = 350.0 nM 6.46 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110
Menin IC50 = 1100.0 nM 5.96 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110
MV4-11 IC50 = 10700.0 nM 4.97 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