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Compound Detail

CHEMBL4453006

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CC(=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 CHEMBL4453006
Phase Preclinical
Structure Type MOL
InChI Key VJIXVSWXFJDMJM-RWSKJCERSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

496.7
MW (Da)
4.90
ALogP
6
HBA
0
HBD
80.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H36N4O2
MW 496.66
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -0.67

Activity Summary

IC50 2 meas. best 7.4
Ki 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Menin
CHEMBL1615381
 Ki 7.92 7.92 12.0 1
Menin
CHEMBL1615381
 IC50 7.4 7.4 40.0 1
MV4-11
CHEMBL613835
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Menin Ki = 12.0 nM 7.92 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110
Menin IC50 = 40.0 nM 7.4 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110
MV4-11 IC50 = 1700.0 nM 5.77 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