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Compound Detail

CHEMBL4449199

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O=S(=O)(c1ccncc1)c1ccc(N2CC(CN3CCC(C4(C5CCCC5)CNCc5ccccc54)CC3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4449199
Phase Preclinical
Structure Type MOL
InChI Key KJANBCLSZKUJAW-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

570.8
MW (Da)
5.29
ALogP
6
HBA
1
HBD
65.5
PSA (Ų)
0.42
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H42N4O2S
MW 570.80
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.61

Activity Summary

IC50 3 meas. best 8.1
Ki 1 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Menin
CHEMBL1615381
 Ki 8.77 8.77 1.7 1
Menin
CHEMBL1615381
 IC50 8.1 8.1 8.0 2
MV4-11
CHEMBL613835
 IC50 6.01 6.01 980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Menin Ki = 1.7 nM 8.77 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110
Menin IC50 = 8.0 nM 8.1 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110
Menin IC50 = 8.0 nM 8.1 Fluorescence Polarization (FP) Competitive Binding Assay: A fluorescence polariz... -
MV4-11 IC50 = 980.0 nM 6.01 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