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Compound Detail

CHEMBL4466955

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N#Cc1ccc(N2CCC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4466955
Phase Preclinical
Structure Type MOL
InChI Key PVXVJMFKKBQPAS-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

468.7
MW (Da)
5.33
ALogP
4
HBA
1
HBD
42.3
PSA (Ų)
0.64
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 C31H40N4
MW 468.69
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.77

Activity Summary

IC50 3 meas. best 7.17
Ki 1 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Menin
CHEMBL1615381
 Ki 7.57 7.57 27.0 1
Menin
CHEMBL1615381
 IC50 7.17 7.115 67.0 2
MV4-11
CHEMBL613835
 IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Menin Ki = 27.0 nM 7.57 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110
Menin IC50 = 67.0 nM 7.17 Fluorescence Polarization (FP) Competitive Binding Assay: A fluorescence polariz... -
Menin IC50 = 88.0 nM 7.06 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110
MV4-11 IC50 = 2400.0 nM 5.62 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