Compound Detail

CHEMBL601294

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COc1cc(/C=C/C(=O)c2c(O)cc(O)cc2OC)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL601294
Phase	Preclinical
Structure Type	MOL
InChI Key	UFYVLAFOUALNNI-AATRIKPKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

360.4

MW (Da)

3.03

ALogP

HBA

HBD

94.5

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.01

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leishmania amazonensis CHEMBL612877	IC50	5.01	5.01	9700.0	1
HeLa CHEMBL399	IC50	4.72	4.72	18900.0	1
HepG2 CHEMBL395	IC50	4.69	4.69	20400.0	1
A549 CHEMBL392	IC50	4.55	4.55	28400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leishmania amazonensis	IC50	=	9700.0	nM	5.01	Antileishmanial activity against Leishmania amazonensis MHOM/BR/76/LTB-012 amast...	19962891
HeLa	IC50	=	18900.0	nM	4.72	Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferati...	25629304
HepG2	IC50	=	20400.0	nM	4.69	Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferat...	25629304
A549	IC50	=	28400.0	nM	4.55	Cytotoxicity against human A549 cells assessed as inhibition of cell proliferati...	25629304

PubMed	DOI	Target Context	# Activities
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