Compound Detail

CHEMBL5283628

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CN1CCC(n2cc(Nc3nc(OC4(C)CC4)c4nc(-c5cncnc5)ccc4n3)cn2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5283628
Phase	Preclinical
Structure Type	MOL
InChI Key	QQIQOMIKWUAMAA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

457.5

MW (Da)

3.62

ALogP

HBA

HBD

106.8

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 9 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	IC50	9.22	8.42	0.6	2
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	IC50	8.7	8.7	2.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.75	7.75	18.0	1
High affinity nerve growth factor receptor CHEMBL2815	IC50	7.72	7.72	19.0	1
NT-3 growth factor receptor CHEMBL5608	IC50	7.44	7.44	36.0	1
Tyrosine-protein kinase BTK CHEMBL5251	IC50	7.36	7.36	44.0	1
BDNF/NT-3 growth factors receptor CHEMBL4898	IC50	7.09	7.09	82.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	5.92	5.92	1200.0	1

Parameter	Value	Units	Species
CL	96.0	mL.min-1.g-1	Homo sapiens
CL	191.0	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Interleukin-1 receptor-associated kinase 4	IC50	=	0.6	nM	9.22	Inhibition of IRAK4 (unknown origin) in presence of ATP by enzymatic assay	33091850
Interleukin-1 receptor-associated kinase 1	IC50	=	2.0	nM	8.7	Inhibition of IRAK1 (unknown origin) in presence of 25 uM ATP	33091850
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	18.0	nM	7.75	Inhibition of PI3Kdelta (unknown origin) in presence of 75 uM ATP	33091850
High affinity nerve growth factor receptor	IC50	=	19.0	nM	7.72	Inhibition of TRKA (unknown origin) in presence of 400 uM ATP	33091850
Interleukin-1 receptor-associated kinase 4	IC50	=	24.0	nM	7.62	Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay	33091850
NT-3 growth factor receptor	IC50	=	36.0	nM	7.44	Inhibition of TRKC (unknown origin) in presence of 50 uM ATP	33091850
Tyrosine-protein kinase BTK	IC50	=	44.0	nM	7.36	Inhibition of BTK (unknown origin) in presence of 25 uM ATP	33091850
BDNF/NT-3 growth factors receptor	IC50	=	82.0	nM	7.09	Inhibition of TRKB (unknown origin) in presence of 25 uM ATP	33091850
Receptor-type tyrosine-protein kinase FLT3	IC50	=	1200.0	nM	5.92	Inhibition of FLT3 (unknown origin) in presence of 600 uM ATP	33091850

PubMed	DOI	Target Context	# Activities
33091850	10.1016/j.bmc.2020.115815	Unchecked	7
33091850	10.1016/j.bmc.2020.115815	ADMET	3
33091850	10.1016/j.bmc.2020.115815	Interleukin-1 receptor-associated kinase 4	2
33091850	10.1016/j.bmc.2020.115815	No relevant target	1
33091850	10.1016/j.bmc.2020.115815	Interleukin-1 receptor-associated kinase 1	1
33091850	10.1016/j.bmc.2020.115815	Tyrosine-protein kinase BTK	1
33091850	10.1016/j.bmc.2020.115815	Receptor-type tyrosine-protein kinase FLT3	1
33091850	10.1016/j.bmc.2020.115815	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
33091850	10.1016/j.bmc.2020.115815	High affinity nerve growth factor receptor	1
33091850	10.1016/j.bmc.2020.115815	BDNF/NT-3 growth factors receptor	1
33091850	10.1016/j.bmc.2020.115815	NT-3 growth factor receptor	1

Data from ChEMBL 36 via Core Engine