Compound Detail

CHEMBL3126196

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N#Cc1ccc(OCCCN2CCC(C(N)(c3ccccc3)C3CCCC3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3126196
Phase	Preclinical
Structure Type	MOL
InChI Key	AUWUGRCKTQSGJY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.6

MW (Da)

5.08

ALogP

HBA

HBD

62.3

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.17

Kd 1 meas.

Ki 1 meas. best 7.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Menin CHEMBL1615381	Ki	7.24	7.24	58.0	1
Menin CHEMBL1615381	IC50	7.17	6.95	67.0	2
MV4-11 CHEMBL613835	IC50	5.44	5.44	3600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Menin	Ki	=	58.0	nM	7.24	Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor...	31244110
Menin	IC50	=	67.0	nM	7.17	Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction afte...	24472025
Menin	IC50	=	185.0	nM	6.73	Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor...	31244110
MV4-11	IC50	=	3600.0	nM	5.44	Growth inhibition of human MV4-11 cells after 4 days by WST-8 assay	31244110

PubMed	DOI	Target Context	# Activities
24472025	10.1021/jm401868d	Bone marrow cell	5
24472025	10.1021/jm401868d	NON-PROTEIN TARGET	5
24472025	10.1021/jm401868d	Menin	5
31244110	10.1021/acs.jmedchem.9b00021	Menin	5
24472025	10.1021/jm401868d	MOLM-13	2
24472025	10.1021/jm401868d	HEK293	2
24472025	10.1021/jm401868d	HL-60	1
31244110	10.1021/acs.jmedchem.9b00021	MV4-11	1

Data from ChEMBL 36 via Core Engine