Compound Detail

CHEMBL4454017

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COC(=O)N[C@H]1CCC[C@@H]1[C@](Cn1ccnn1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN(C)C)C4)cc3)C2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4454017
Phase	Preclinical
Structure Type	MOL
InChI Key	UDCCIJLZCSLTOS-ANCAAGCLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

791.0

MW (Da)

3.83

ALogP

HBA

HBD

133.2

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Menin CHEMBL1615381	IC50	8.7	8.7	2.0	2
MV4-11 CHEMBL613835	IC50	8.7	8.7	2.0	1
MOLM-13 CHEMBL3706572	IC50	7.85	7.85	14.0	1
HL-60 CHEMBL383	IC50	5.32	5.32	4800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Menin	IC50	=	2.0	nM	8.7	Inhibition of fluorescent labeled tracer binding to Menin (unknown origin) after...	32338903
MV4-11	IC50	=	2.0	nM	8.7	Growth inhibition of human MV4-11 cells after 7 days by WST-8 assay	32338903
Menin	IC50	=	2.0	nM	8.7	Menin Binding Affinity: A fluorescence polarization (FP) competitive binding ass...	-
MOLM-13	IC50	=	14.0	nM	7.85	Growth inhibition of human MOLM13 cells after 7 days by WST-8 assay	32338903
HL-60	IC50	=	4800.0	nM	5.32	Growth inhibition of human HL60 cells after 7 days by WST-8 assay	32338903

PubMed	DOI	Target Context	# Activities
32338903	10.1021/acs.jmedchem.0c00547	Menin	1
32338903	10.1021/acs.jmedchem.0c00547	MV4-11	1
32338903	10.1021/acs.jmedchem.0c00547	MOLM-13	1
32338903	10.1021/acs.jmedchem.0c00547	HL-60	1

Data from ChEMBL 36 via Core Engine