Compound Detail

CHEMBL5183609

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C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5183609
Phase	Preclinical
Structure Type	MOL
InChI Key	ILUKRINUNLAVMH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

458.4

MW (Da)

5.13

ALogP

HBA

HBD

101.1

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 3 CHEMBL3385	IC50	8.0	8.0	10.0	1
Mitogen-activated protein kinase 1 CHEMBL4040	IC50	8.0	8.0	10.0	1
Unchecked CHEMBL612545	IC50	6.23	6.22	586.0	2
Lung cancer cell line CHEMBL614790	IC50	6.1	6.1	800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 1	IC50	=	10.0	nM	8.0	Inhibition of ERK2 (unknown origin)	36205714
Mitogen-activated protein kinase 3	IC50	=	10.0	nM	8.0	Inhibition of ERK1 (unknown origin)	36205714
Unchecked	IC50	=	586.0	nM	6.23	Antitumor activity against patient-derived Colorectal cancer cell xenografted in...	36205714
Unchecked	IC50	=	621.0	nM	6.21	Antitumor activity against patient-derived Pancreatic cancer cell xenografted in...	36205714
Lung cancer cell line	IC50	=	800.0	nM	6.1	Antitumor activity against patient-derived Lung cancer cell line xenografted in ...	36205714

PubMed	DOI	Target Context	# Activities
36205714	10.1021/acs.jmedchem.2c01244	Unchecked	2
36205714	10.1021/acs.jmedchem.2c01244	Mitogen-activated protein kinase 1	1
36205714	10.1021/acs.jmedchem.2c01244	Mitogen-activated protein kinase 3	1
36205714	10.1021/acs.jmedchem.2c01244	Lung cancer cell line	1

Data from ChEMBL 36 via Core Engine