Compound Detail

CHEMBL5180786

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CCCn1c(-c2cccc(OC)c2)nc2cc3nc(-c4cccc(OC)c4)n(CCC)c3cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5180786
Phase	Preclinical
Structure Type	MOL
InChI Key	BWCIDDGTJILXKX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

454.6

MW (Da)

6.56

ALogP

HBA

HBD

54.1

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 5.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.58	5.58	2610.0	1
ECa-109 cell line CHEMBL614668	IC50	5.44	5.44	3630.0	1
HepG2 CHEMBL395	IC50	5.37	5.37	4300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	2610.0	nM	5.58	Inhibition of IL-6/JAK/STAT3 signalling pathway in HEK-blue IL-6 cells incubated...	35504209
ECa-109 cell line	IC50	=	3630.0	nM	5.44	Antitumor activity against human EC109 cells assessed as reduction in cell viabi...	35504209
HepG2	IC50	=	4300.0	nM	5.37	Antitumor activity against human HepG2 cells assessed as reduction in cell viabi...	35504209

PubMed	DOI	Target Context	# Activities
35504209	10.1016/j.bmc.2022.116757	HepG2	23
35504209	10.1016/j.bmc.2022.116757	ECa-109 cell line	19
35504209	10.1016/j.bmc.2022.116757	Signal transducer and activator of transcription 3	10
35504209	10.1016/j.bmc.2022.116757	Unchecked	4
35504209	10.1016/j.bmc.2022.116757	Tyrosine-protein kinase JAK2	2
35504209	10.1016/j.bmc.2022.116757	ADMET	1

Data from ChEMBL 36 via Core Engine