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

CHEMBL4448156

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
O=S(=O)(c1ccncc1)c1ccc(N2CC(CN3CCC(C4(C5CCCC5)CN(Cc5ccncc5)Cc5ccccc54)CC3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4448156
Phase Preclinical
Structure Type MOL
InChI Key JWEDAQZBBWRXDT-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

661.9
MW (Da)
6.60
ALogP
7
HBA
0
HBD
69.6
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H47N5O2S
MW 661.92
Aromatic Rings 4
Heavy Atoms 48
NP-Likeness -0.69

Activity Summary

IC50 3 meas. best 5.96
Ki 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Menin
CHEMBL1615381
 Ki 6.44 6.44 361.0 1
Menin
CHEMBL1615381
 IC50 5.96 5.955 1100.0 2
MV4-11
CHEMBL613835
 IC50 5.88 5.88 1330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Menin Ki = 361.0 nM 6.44 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110
Menin IC50 = 1100.0 nM 5.96 Fluorescence Polarization (FP) Competitive Binding Assay: A fluorescence polariz... -
Menin IC50 = 1130.0 nM 5.95 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110
MV4-11 IC50 = 1330.0 nM 5.88 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