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Compound Detail

CHEMBL4592512

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CS(=O)(=O)c1ccc(N2CC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4592512
Phase Preclinical
Structure Type MOL
InChI Key OSKQDPXBAVLYRS-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

507.7
MW (Da)
4.47
ALogP
5
HBA
1
HBD
52.6
PSA (Ų)
0.63
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H41N3O2S
MW 507.74
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.67

Activity Summary

IC50 3 meas. best 7.11
Ki 1 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Menin
CHEMBL1615381
 Ki 7.35 7.35 45.0 1
Menin
CHEMBL1615381
 IC50 7.11 6.975 77.0 2
MV4-11
CHEMBL613835
 IC50 5.35 5.35 4430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Menin Ki = 45.0 nM 7.35 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110
Menin IC50 = 77.0 nM 7.11 Fluorescence Polarization (FP) Competitive Binding Assay: A fluorescence polariz... -
Menin IC50 = 143.0 nM 6.84 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110
MV4-11 IC50 = 4430.0 nM 5.35 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