Compound Detail

CHEMBL275117

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CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL275117
Phase	Preclinical
Structure Type	MOL
InChI Key	UJGXTMZILSGDLG-LGMDPLHJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.5

MW (Da)

3.20

ALogP

HBA

HBD

77.2

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	7.77	7.77	17.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.3	7.3	50.0	1
5'-AMP-activated protein kinase catalytic subunit alpha-2 CHEMBL2116	IC50	7.05	7.05	88.5	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	IC50	6.61	6.61	246.0	1
Unchecked CHEMBL612545	IC50	6.3	6.3	500.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	6.06	6.06	880.0	1
Platelet-derived growth factor receptor CHEMBL2096980	IC50	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Platelet-derived growth factor receptor beta	IC50	=	17.0	nM	7.77	Inhibition of Platelet-derived growth factor receptor beta (PDGF-Rbeta)	12646019
Vascular endothelial growth factor receptor 2	IC50	=	50.0	nM	7.3	Inhibition of Vascular endothelial growth factor receptor 2	12646019
5'-AMP-activated protein kinase catalytic subunit alpha-2	IC50	=	88.5	nM	7.05	Inhibition of recombinant human His6-tagged AMPK alpha2 using ULight CRBtide as ...	32334266
5'-AMP-activated protein kinase catalytic subunit alpha-1	IC50	=	246.0	nM	6.61	Inhibition of recombinant human His6-tagged AMPK alpha1 using ULight CRBtide as ...	32334266
Unchecked	IC50	=	500.0	nM	6.3	Inhibition of Vascular endothelial growth factor receptor in 3T3 cells	12646019
Fibroblast growth factor receptor 1	IC50	=	880.0	nM	6.06	Inhibition of Fibroblast growth factor receptor 1	12646019
Platelet-derived growth factor receptor	IC50	=	1000.0	nM	6.0	Inhibition of Platelet-derived growth factor induced 3T3 cell proliferation	12646019

PubMed	DOI	Target Context	# Activities
30102538	10.1021/acs.jmedchem.8b00812	No relevant target	7
12646019	10.1021/jm0204183	Platelet-derived growth factor receptor	2
12646019	10.1021/jm0204183	No relevant target	2
12646019	10.1021/jm0204183	Vascular endothelial growth factor receptor 2	1
12646019	10.1021/jm0204183	Platelet-derived growth factor receptor beta	1
12646019	10.1021/jm0204183	Fibroblast growth factor receptor 1	1
12646019	10.1021/jm0204183	Epidermal growth factor receptor	1
12646019	10.1021/jm0204183	Unchecked	1
12646019	10.1021/jm0204183	ADMET	1
30102538	10.1021/acs.jmedchem.8b00812	ADMET	1
32334266	10.1016/j.ejmech.2020.112316	5'-AMP-activated protein kinase catalytic subunit alpha-1	1
32334266	10.1016/j.ejmech.2020.112316	5'-AMP-activated protein kinase catalytic subunit alpha-2	1

Data from ChEMBL 36 via Core Engine