Compound Detail

CHEMBL13976

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Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL13976
Phase	Preclinical
Structure Type	MOL
InChI Key	MBTDIENWIYANIG-GDNBJRDFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

370.4

MW (Da)

2.55

ALogP

HBA

HBD

77.2

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 9.3

EC50 2 meas. best 4.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	9.3	9.3	0.5	1
Platelet-derived growth factor receptor CHEMBL2096980	IC50	7.82	7.41	15.0	2
5'-AMP-activated protein kinase catalytic subunit alpha-2 CHEMBL2116	IC50	7.3	7.3	50.4	1
Unchecked CHEMBL612545	IC50	7.3	7.3	50.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.1	6.705	80.0	2
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	IC50	6.87	6.87	136.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	5.8	5.8	1600.0	1
K562 CHEMBL385	EC50	4.9	4.89	12550.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Platelet-derived growth factor receptor beta	IC50	=	0.5	nM	9.3	Inhibition of Platelet-derived growth factor receptor beta (PDGF-Rbeta)	12646019
Platelet-derived growth factor receptor	IC50	=	15.0	nM	7.82	Inhibition of PDGF-induced BrdU incorporation in 3T3 cells	12646019
Unchecked	IC50	=	50.0	nM	7.3	Inhibition of Vascular endothelial growth factor receptor in 3T3 cells	12646019
5'-AMP-activated protein kinase catalytic subunit alpha-2	IC50	=	50.4	nM	7.3	Inhibition of recombinant human His6-tagged AMPK alpha2 using ULight CRBtide as ...	32334266
Vascular endothelial growth factor receptor 2	IC50	=	80.0	nM	7.1	Inhibition of Vascular endothelial growth factor receptor 2	12646019
Platelet-derived growth factor receptor	IC50	=	100.0	nM	7.0	Inhibition of Platelet-derived growth factor induced 3T3 cell proliferation	12646019
5'-AMP-activated protein kinase catalytic subunit alpha-1	IC50	=	136.0	nM	6.87	Inhibition of recombinant human His6-tagged AMPK alpha1 using ULight CRBtide as ...	32334266
Vascular endothelial growth factor receptor 2	IC50	=	493.0	nM	6.31	Inhibition of tracer 236 binding to recombinant human N-terminal GST-tagged full...	32334266
Fibroblast growth factor receptor 1	IC50	=	1600.0	nM	5.8	Inhibition of Fibroblast growth factor receptor 1	12646019
K562	EC50	=	12550.0	nM	4.9	Cytotoxicity against human K562 cells assessed as reduction in cell viability in...	32334266
K562	EC50	=	13030.0	nM	4.88	Cytotoxicity against human K562 cells assessed as reduction in cell viability in...	32334266

PubMed	DOI	Target Context	# Activities
32334266	10.1016/j.ejmech.2020.112316	K562	4
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
-	10.6019/CHEMBL3301361	ADMET	1
-	10.6019/CHEMBL3301361	No relevant target	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
32334266	10.1016/j.ejmech.2020.112316	Vascular endothelial growth factor receptor 2	1

Data from ChEMBL 36 via Core Engine