Compound Detail

CHEMBL609576

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL609576
Phase	Preclinical
Structure Type	MOL
InChI Key	ZXVVIVDMNYJIQC-QPJJXVBHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

304.7

MW (Da)

3.66

ALogP

HBA

HBD

66.8

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.95

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leishmania amazonensis CHEMBL612877	IC50	4.95	4.95	11200.0	1
HepG2 CHEMBL395	IC50	4.91	4.91	12200.0	1
HeLa CHEMBL399	IC50	4.77	4.77	17000.0	1
A549 CHEMBL392	IC50	4.74	4.74	18200.0	1
ADMET CHEMBL612558	IC50	4.72	4.72	19000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leishmania amazonensis	IC50	=	11200.0	nM	4.95	Antileishmanial activity against Leishmania amazonensis MHOM/BR/76/LTB-012 amast...	19962891
HepG2	IC50	=	12200.0	nM	4.91	Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferat...	25629304
HeLa	IC50	=	17000.0	nM	4.77	Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferati...	25629304
A549	IC50	=	18200.0	nM	4.74	Cytotoxicity against human A549 cells assessed as inhibition of cell proliferati...	25629304
ADMET	IC50	=	19000.0	nM	4.72	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