Compound Detail

CHEMBL4516680

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CN1Cc2ccccc2C(C2CCCC2)(C2CCN(CC3CN(c4ccc(S(=O)(=O)c5ccncc5)cc4)C3)CC2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4516680
Phase	Preclinical
Structure Type	MOL
InChI Key	HIKNZTWSCQIGRD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

584.8

MW (Da)

5.64

ALogP

HBA

HBD

56.8

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.96

Ki 1 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Menin CHEMBL1615381	Ki	8.7	8.7	2.0	1
Menin CHEMBL1615381	IC50	7.96	7.96	11.0	1
MV4-11 CHEMBL613835	IC50	6.42	6.42	380.0	1
HL-60 CHEMBL383	IC50	5.6	5.6	2500.0	1
MOLM-13 CHEMBL3706572	IC50	5.37	5.37	4300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Menin	Ki	=	2.0	nM	8.7	Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor...	31244110
Menin	IC50	=	11.0	nM	7.96	Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor...	31244110
MV4-11	IC50	=	380.0	nM	6.42	Growth inhibition of human MV4-11 cells after 4 days by WST-8 assay	31244110
HL-60	IC50	=	2500.0	nM	5.6	Growth inhibition of human HL60 cells after 4 days by WST-8 assay	31244110
MOLM-13	IC50	=	4300.0	nM	5.37	Growth inhibition of human MOLM13 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	MOLM-13	1
31244110	10.1021/acs.jmedchem.9b00021	HL-60	1

Data from ChEMBL 36 via Core Engine