Compound Detail

CHEMBL3957478

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1c(F)c(N)cc(C(=O)Nc2cc(C(=O)Oc3ccccc3)ccc2N2CCN(C)CC2)c1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3957478
Phase	Preclinical
Structure Type	MOL
InChI Key	VKUIARDCYFJGLG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

497.0

MW (Da)

4.59

ALogP

HBA

HBD

87.9

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
WD repeat-containing protein 5 CHEMBL1075317	IC50	7.58	7.58	26.4	1
MLL1/ASH2L/RBBP5/WDR5 complex CHEMBL3137282	IC50	5.27	5.27	5400.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.48	4.33	33400.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
WD repeat-containing protein 5	IC50	=	26.4	nM	7.58	Inhibition of C-terminal 5-FAM-ARTEVHLRKS binding to WDR5 (unknown origin) by fl...	27720555
MLL1/ASH2L/RBBP5/WDR5 complex	IC50	=	5400.0	nM	5.27	Inhibition of recombinant MLL1 (unknown origin) interaction with recombinant ASH...	27720555
NON-PROTEIN TARGET	IC50	=	33400.0	nM	4.48	Antiproliferative activity against human K562 cells harboring BCR-ABL assessed a...	27720555
NON-PROTEIN TARGET	IC50	=	66500.0	nM	4.18	Antiproliferative activity against human MV4-11 cells harboring MLL-AF4 assessed...	27720555

PubMed	DOI	Target Context	# Activities
27720555	10.1016/j.bmc.2016.09.073	NON-PROTEIN TARGET	2
27720555	10.1016/j.bmc.2016.09.073	WD repeat-containing protein 5	1
27720555	10.1016/j.bmc.2016.09.073	ADMET	1
27720555	10.1016/j.bmc.2016.09.073	MLL1/ASH2L/RBBP5/WDR5 complex	1

Data from ChEMBL 36 via Core Engine