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Compound Detail

CHEMBL4533602

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N#Cc1ccc(N2CC(CN3CCC(C(C#N)(c4ccccc4)C4CCCC4)CC3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4533602
Phase Preclinical
Structure Type MOL
InChI Key CYEDNGNZORFGTK-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
5.36
ALogP
4
HBA
0
HBD
54.1
PSA (Ų)
0.61
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34N4
MW 438.62
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.14

Activity Summary

IC50 2 meas. best 5.52
Ki 1 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Menin
CHEMBL1615381
 Ki 6.02 6.02 960.0 1
Menin
CHEMBL1615381
 IC50 5.52 5.52 3000.0 1
MV4-11
CHEMBL613835
 IC50 4.77 4.77 16900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Menin Ki = 960.0 nM 6.02 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110
Menin IC50 = 3000.0 nM 5.52 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110
MV4-11 IC50 = 16900.0 nM 4.77 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