Compound Detail

CHEMBL2313111

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O=C(Nc1cccc(C(F)(F)F)c1)c1cc(F)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2313111
Phase	Preclinical
Structure Type	MOL
InChI Key	AEPBZLYNMZBVRC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

299.2

MW (Da)

3.80

ALogP

HBA

HBD

49.3

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Jurkat CHEMBL397	IC50	6.08	6.08	840.0	1
HL-60 CHEMBL383	IC50	6.01	6.01	970.0	1
KG-1 CHEMBL612264	IC50	6.0	6.0	1010.0	1
NALM-6 CHEMBL614187	IC50	5.75	5.75	1800.0	1
ADMET CHEMBL612558	IC50	5.21	5.21	6100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Jurkat	IC50	=	840.0	nM	6.08	Cytotoxicity against human Jurkat cells incubated for 3 days by CellTiter-Glo lu...	31253529
HL-60	IC50	=	970.0	nM	6.01	Cytotoxicity against human HL60 cells incubated for 3 days by CellTiter-Glo lumi...	31253529
KG-1	IC50	=	1010.0	nM	6.0	Cytotoxicity against human KG1 cells incubated for 3 days by CellTiter-Glo lumin...	31253529
NALM-6	IC50	=	1800.0	nM	5.75	Cytotoxicity against human NALM6 cells incubated for 3 days by CellTiter-Glo lum...	31253529
ADMET	IC50	=	6100.0	nM	5.21	Cytotoxicity against mouse macrophage cell line J774.1 (ATCC TIB-67) for 3 days ...	23211970

PubMed	DOI	Target Context	# Activities
23211970	10.1016/j.bmc.2012.10.056	ADMET	1
23211970	10.1016/j.bmc.2012.10.056	Mycobacterium tuberculosis	1
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