Compound Detail

CHEMBL4561813

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O=C(Nc1ccc(OC(F)(F)F)cc1Cl)c1cc(Cl)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4561813
Phase	Preclinical
Structure Type	MOL
InChI Key	YENHVPWNBSBABC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

366.1

MW (Da)

4.85

ALogP

HBA

HBD

58.6

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KG-1 CHEMBL612264	IC50	6.21	6.21	620.0	1
HL-60 CHEMBL383	IC50	6.19	6.19	650.0	1
Jurkat CHEMBL397	IC50	6.06	6.06	880.0	1
NALM-6 CHEMBL614187	IC50	5.87	5.87	1350.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KG-1	IC50	=	620.0	nM	6.21	Cytotoxicity against human KG1 cells incubated for 3 days by CellTiter-Glo lumin...	31253529
HL-60	IC50	=	650.0	nM	6.19	Cytotoxicity against human HL60 cells incubated for 3 days by CellTiter-Glo lumi...	31253529
Jurkat	IC50	=	880.0	nM	6.06	Cytotoxicity against human Jurkat cells incubated for 3 days by CellTiter-Glo lu...	31253529
NALM-6	IC50	=	1350.0	nM	5.87	Cytotoxicity against human NALM6 cells incubated for 3 days by CellTiter-Glo lum...	31253529

PubMed	DOI	Target Context	# Activities
31253529	10.1016/j.bmcl.2019.06.023	HL-60	1
31253529	10.1016/j.bmcl.2019.06.023	KG-1	1
31253529	10.1016/j.bmcl.2019.06.023	Jurkat	1
31253529	10.1016/j.bmcl.2019.06.023	NALM-6	1

Data from ChEMBL 36 via Core Engine