Compound Detail

CHEMBL5613746

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COc1ccc(/C=N/NC(=O)Cc2csc3nc(-c4ccc(C#N)cc4)cn23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5613746
Phase	Preclinical
Structure Type	MOL
InChI Key	IKWLVVCCHHCVIA-WYMPLXKRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.5

MW (Da)

3.64

ALogP

HBA

HBD

91.8

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 4.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase AKT CHEMBL2111353	IC50	4.96	4.96	10880.0	1
Epidermal growth factor receptor CHEMBL203	IC50	4.89	4.89	12890.0	1
A549 CHEMBL392	IC50	4.84	4.84	14350.0	1
CCD 19Lu CHEMBL614538	IC50	4.29	4.29	51700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase AKT	IC50	=	10880.0	nM	4.96	Inhibition of Akt in human A549 cells incubated for 24 hrs by ELISA	39047611
Epidermal growth factor receptor	IC50	=	12890.0	nM	4.89	Inhibition of EGFR in human A549 cells incubated for 24 hrs by ELISA	39047611
A549	IC50	=	14350.0	nM	4.84	Cytotoxicity against human A549 cells incubated for 24 hrs by MTT assay	39047611
CCD 19Lu	IC50	=	51700.0	nM	4.29	Cytotoxicity against human CCD 19Lu cells incubated for 24 hrs by MTT assay	39047611

PubMed	DOI	Target Context	# Activities
39047611	10.1016/j.ejmech.2024.116698	A549	10
39047611	10.1016/j.ejmech.2024.116698	CCD 19Lu	1
39047611	10.1016/j.ejmech.2024.116698	Epidermal growth factor receptor	1
39047611	10.1016/j.ejmech.2024.116698	Serine/threonine-protein kinase AKT	1

Data from ChEMBL 36 via Core Engine