Compound Detail

CHEMBL230345

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C=CCc1cc(C(c2ccc(O)c(CC=C)c2)c2ccccn2)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL230345
Phase	Preclinical
Structure Type	MOL
InChI Key	JQMPPJVXAHTUKE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

357.4

MW (Da)

5.13

ALogP

HBA

HBD

53.4

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.83

EC50 1 meas. best 4.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vero CHEMBL391	IC50	4.83	4.83	14800.0	1
CCRF-CEM CHEMBL382	IC50	4.78	4.78	16500.0	1
ADMET CHEMBL612558	IC50	4.78	4.78	16800.0	1
Human immunodeficiency virus 1 CHEMBL378	EC50	4.46	4.46	35000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vero	IC50	=	14800.0	nM	4.83	Cytotoxicity against Vero cells	17587572
ADMET	IC50	=	16800.0	nM	4.78	Cytotoxicity against human PBM cells	17587572
CCRF-CEM	IC50	=	16500.0	nM	4.78	Cytotoxicity against human CEM cells	17587572
Human immunodeficiency virus 1	EC50	=	35000.0	nM	4.46	Antiviral activity against HIV1 in human PBM cells	17587572

PubMed	DOI	Target Context	# Activities
17587572	10.1016/j.bmcl.2007.06.024	SVR	2
17587572	10.1016/j.bmcl.2007.06.024	Human immunodeficiency virus 1	2
17587572	10.1016/j.bmcl.2007.06.024	ADMET	1
17587572	10.1016/j.bmcl.2007.06.024	CCRF-CEM	1
17587572	10.1016/j.bmcl.2007.06.024	Vero	1
31278004	10.1016/j.bmc.2019.06.042	No relevant target	1

Data from ChEMBL 36 via Core Engine