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Compound Detail

CHEMBL4576593

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N#Cc1ccc(OCCCCN2CCC(C3(C4CCCC4)NCCc4ccccc43)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4576593
Phase Preclinical
Structure Type MOL
InChI Key ZUHLVCWHTWLFOX-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

457.7
MW (Da)
5.66
ALogP
4
HBA
1
HBD
48.3
PSA (Ų)
0.52
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H39N3O
MW 457.66
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.50

Activity Summary

IC50 2 meas. best 6.3
Ki 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 6.3 6.3 500.0 1
Menin
CHEMBL1615381
 Ki 5.89 5.89 1300.0 1
Menin
CHEMBL1615381
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 500.0 nM 6.3 Growth inhibition of human MV4-11 cells after 4 days by WST-8 assay 31244110
Menin Ki = 1300.0 nM 5.89 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110
Menin IC50 = 5000.0 nM 5.3 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