Compound Detail

CHEMBL4476073

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O=S(=O)(c1ccncc1)c1ccc(N2CC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4476073
Phase	Preclinical
Structure Type	MOL
InChI Key	NIMLAJOQSRTWMK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

570.8

MW (Da)

5.29

ALogP

HBA

HBD

65.5

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.82

Ki 1 meas. best 8.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Menin CHEMBL1615381	Ki	8.34	8.34	4.6	1
Menin CHEMBL1615381	IC50	7.82	7.795	15.0	2
MV4-11 CHEMBL613835	IC50	5.89	5.89	1300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Menin	Ki	=	4.6	nM	8.34	Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor...	31244110
Menin	IC50	=	15.0	nM	7.82	Fluorescence Polarization (FP) Competitive Binding Assay: A fluorescence polariz...	-
Menin	IC50	=	17.0	nM	7.77	Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor...	31244110
MV4-11	IC50	=	1300.0	nM	5.89	Growth inhibition of human MV4-11 cells after 4 days by WST-8 assay	31244110

PubMed	DOI	Target Context	# Activities
31244110	10.1021/acs.jmedchem.9b00021	Menin	2
31244110	10.1021/acs.jmedchem.9b00021	MV4-11	1
31244110	10.1021/acs.jmedchem.9b00021	No relevant target	1

Data from ChEMBL 36 via Core Engine