Compound Detail

CHEMBL460989

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COc1ccc2c(c1)CCc1c-2c2c(c3c4ccccc4n(CCO)c13)CNC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL460989
Phase	Preclinical
Structure Type	MOL
InChI Key	QMLALHXGVBGFIC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

398.5

MW (Da)

3.80

ALogP

HBA

HBD

63.5

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 7.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SH-SY5Y CHEMBL614910	IC50	7.5	7.5	32.0	1
Mitogen-activated protein kinase kinase kinase 11 CHEMBL2708	IC50	7.26	7.26	55.0	1
Mitogen-activated protein kinase kinase kinase 9 CHEMBL2872	IC50	6.99	6.945	103.0	2
High affinity nerve growth factor receptor CHEMBL2815	IC50	5.9	5.9	1270.0	1
Mitogen-activated protein kinase kinase kinase 10 CHEMBL2873	IC50	5.8	5.8	1582.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	IC50	5.47	5.47	3400.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.38	5.38	4175.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	5.19	5.19	6400.0	1

Parameter	Value	Units	Species
AUC	1731.0	ng.hr.mL-1	Rattus norvegicus
AUC	1988.0	ng.hr.mL-1	Rattus norvegicus
CL	19.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	1435.53	nM	Rattus norvegicus
F	57.0	%	Rattus norvegicus
T1/2	0.6	hr	Rattus norvegicus
T1/2	1.4	hr	Rattus norvegicus
Vd	0.9	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SH-SY5Y	IC50	=	32.0	nM	7.5	Neuroprotective activity against human SH-SY5Y cells assessed as inhibition of M...	18714982
Mitogen-activated protein kinase kinase kinase 11	IC50	=	55.0	nM	7.26	Inhibition of GST-fused human MLK3	18714982
Mitogen-activated protein kinase kinase kinase 9	IC50	=	103.0	nM	6.99	Inhibition of GST-fused human MLK1	18714982
Mitogen-activated protein kinase kinase kinase 9	IC50	=	127.0	nM	6.9	Inhibition of GST-fused human MLK1 expressed in CHO cells assessed as MKK4 phosp...	18714982
High affinity nerve growth factor receptor	IC50	=	1270.0	nM	5.9	Inhibition of human TrkA expressed in baculovirus insect cell system	18714982
Mitogen-activated protein kinase kinase kinase 10	IC50	=	1582.0	nM	5.8	Inhibition of human MLK2 expressed in baculovirus insect cell system	18714982
Tyrosine-protein kinase Fyn	IC50	=	3400.0	nM	5.47	Inhibition of human Fyn kinase expressed in baculovirus insect cell system	18714982
Vascular endothelial growth factor receptor 2	IC50	=	4175.0	nM	5.38	Inhibition of human VEGFR2 expressed in baculovirus insect cell system	18714982
Tyrosine-protein kinase Lck	IC50	=	6400.0	nM	5.19	Inhibition of human Lck expressed in baculovirus insect cell system	18714982

PubMed	DOI	Target Context	# Activities
18714982	10.1021/jm8005838	Rattus norvegicus	8
18714982	10.1021/jm8005838	Mus musculus	4
18714982	10.1021/jm8005838	Mitogen-activated protein kinase kinase kinase 9	2
18714982	10.1021/jm8005838	Vascular endothelial growth factor receptor 3	1
18714982	10.1021/jm8005838	ADMET	1
18714982	10.1021/jm8005838	Serine/threonine-protein kinase Chk1/2	1
18714982	10.1021/jm8005838	Cyclin-dependent kinase	1
18714982	10.1021/jm8005838	Epidermal growth factor receptor	1
18714982	10.1021/jm8005838	Unchecked	1
18714982	10.1021/jm8005838	Mitogen-activated protein kinase 14	1
18714982	10.1021/jm8005838	Fibroblast growth factor receptor 1	1
18714982	10.1021/jm8005838	Platelet-derived growth factor receptor beta	1
18714982	10.1021/jm8005838	Vascular endothelial growth factor receptor 2	1
18714982	10.1021/jm8005838	Vascular endothelial growth factor receptor 1	1
18714982	10.1021/jm8005838	Protein kinase C (PKC)	1
18714982	10.1021/jm8005838	Dual specificity mitogen-activated protein kinase kinase 4	1
18714982	10.1021/jm8005838	c-Jun N-terminal kinase, JNK	1
18714982	10.1021/jm8005838	Mitogen-activated protein kinase kinase kinase 11	1
18714982	10.1021/jm8005838	Protein delta homolog 1	1
18714982	10.1021/jm8005838	Mitogen-activated protein kinase kinase kinase 10	1

Data from ChEMBL 36 via Core Engine