Compound Detail

CHEMBL460990

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CC(C)Oc1ccc2c(c1)CCc1c-2c2c(c3c4ccccc4n(CCO)c13)CNC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL460990
Phase	Preclinical
Structure Type	MOL
InChI Key	HSWWFIPPMAFLPH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.5

MW (Da)

4.58

ALogP

HBA

HBD

63.5

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase kinase kinase 9 CHEMBL2872	IC50	7.58	7.53	26.0	2
SH-SY5Y CHEMBL614910	IC50	7.37	7.37	43.0	1
Mitogen-activated protein kinase kinase kinase 11 CHEMBL2708	IC50	7.19	7.19	65.0	1
High affinity nerve growth factor receptor CHEMBL2815	IC50	5.98	5.98	1055.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	IC50	5.92	5.92	1190.0	1
Mitogen-activated protein kinase kinase kinase 10 CHEMBL2873	IC50	5.73	5.73	1855.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	5.61	5.61	2459.0	1

Parameter	Value	Units	Species
AUC	579.0	ng.hr.mL-1	Rattus norvegicus
AUC	1073.0	ng.hr.mL-1	Rattus norvegicus
CL	28.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	794.8	nM	Rattus norvegicus
F	37.0	%	Rattus norvegicus
T1/2	0.8	hr	Rattus norvegicus
T1/2	1.1	hr	Rattus norvegicus
Vd	2.0	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase kinase kinase 9	IC50	=	26.0	nM	7.58	Inhibition of GST-fused human MLK1	18714982
Mitogen-activated protein kinase kinase kinase 9	IC50	=	33.0	nM	7.48	Inhibition of GST-fused human MLK1 expressed in CHO cells assessed as MKK4 phosp...	18714982
SH-SY5Y	IC50	=	43.0	nM	7.37	Neuroprotective activity against human SH-SY5Y cells assessed as inhibition of M...	18714982
Mitogen-activated protein kinase kinase kinase 11	IC50	=	65.0	nM	7.19	Inhibition of GST-fused human MLK3	18714982
High affinity nerve growth factor receptor	IC50	=	1055.0	nM	5.98	Inhibition of human TrkA expressed in baculovirus insect cell system	18714982
Tyrosine-protein kinase Fyn	IC50	=	1190.0	nM	5.92	Inhibition of human Fyn kinase expressed in baculovirus insect cell system	18714982
Mitogen-activated protein kinase kinase kinase 10	IC50	=	1855.0	nM	5.73	Inhibition of human MLK2 expressed in baculovirus insect cell system	18714982
Vascular endothelial growth factor receptor 3	IC50	=	2459.0	nM	5.61	Inhibition of human VEGFR3 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	3
18714982	10.1021/jm8005838	Unchecked	3
18714982	10.1021/jm8005838	Mitogen-activated protein kinase kinase kinase 9	2
18714982	10.1021/jm8005838	Platelet-derived growth factor receptor beta	1
18714982	10.1021/jm8005838	ADMET	1
18714982	10.1021/jm8005838	Tyrosine-protein kinase Lck	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	Mitogen-activated protein kinase 14	1
18714982	10.1021/jm8005838	Fibroblast growth factor receptor 1	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	High affinity nerve growth factor receptor	1
18714982	10.1021/jm8005838	Mitogen-activated protein kinase kinase kinase 11	1
18714982	10.1021/jm8005838	Vascular endothelial growth factor receptor 3	1

Data from ChEMBL 36 via Core Engine