Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4585198

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCN1Cc2ccccc2C(C2CCCC2)(C2CCN(CC3CN(c4ccc(S(=O)(=O)c5ccncc5)cc4)C3)CC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4585198
Phase Preclinical
Structure Type MOL
InChI Key MIDBFVUJIVFIOM-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

598.9
MW (Da)
6.03
ALogP
6
HBA
0
HBD
56.8
PSA (Ų)
0.32
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H46N4O2S
MW 598.86
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -0.71

Activity Summary

IC50 3 meas. best 8.22
Ki 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Menin
CHEMBL1615381
 Ki 9.0 9.0 1.0 1
Menin
CHEMBL1615381
 IC50 8.22 8.22 6.0 2
MV4-11
CHEMBL613835
 IC50 6.08 6.08 840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Menin Ki = 1.0 nM 9.0 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110
Menin IC50 = 6.0 nM 8.22 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110
Menin IC50 = 6.0 nM 8.22 Fluorescence Polarization (FP) Competitive Binding Assay: A fluorescence polariz... -
MV4-11 IC50 = 840.0 nM 6.08 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