Compound Detail

CHEMBL589609

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COc1cc(O)cc(O)c1C(=O)/C=C/c1ccc(C(F)(F)F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL589609
Phase	Preclinical
Structure Type	MOL
InChI Key	QSFMUFYBZOPUNR-QPJJXVBHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

338.3

MW (Da)

4.02

ALogP

HBA

HBD

66.8

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leishmania amazonensis CHEMBL612877	IC50	5.07	5.07	8600.0	1
HeLa CHEMBL399	IC50	5.02	5.02	9500.0	1
HepG2 CHEMBL395	IC50	4.85	4.85	14100.0	1
A549 CHEMBL392	IC50	4.81	4.81	15400.0	1
ADMET CHEMBL612558	IC50	4.77	4.77	17100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leishmania amazonensis	IC50	=	8600.0	nM	5.07	Antileishmanial activity against Leishmania amazonensis MHOM/BR/76/LTB-012 amast...	19962891
HeLa	IC50	=	9500.0	nM	5.02	Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferati...	25629304
HepG2	IC50	=	14100.0	nM	4.85	Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferat...	25629304
A549	IC50	=	15400.0	nM	4.81	Cytotoxicity against human A549 cells assessed as inhibition of cell proliferati...	25629304
ADMET	IC50	=	17100.0	nM	4.77	Toxicity against BALB/c mouse macrophage by MTT assay	19962891

PubMed	DOI	Target Context	# Activities
19962891	10.1016/j.bmcl.2009.11.033	Unchecked	1
19962891	10.1016/j.bmcl.2009.11.033	ADMET	1
19962891	10.1016/j.bmcl.2009.11.033	Leishmania amazonensis	1
25629304	10.1021/jm5016507	HeLa	1
25629304	10.1021/jm5016507	A549	1
25629304	10.1021/jm5016507	HepG2	1

Data from ChEMBL 36 via Core Engine