Compound Detail

CHEMBL3785500

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Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3785500
Phase	Preclinical
Structure Type	MOL
InChI Key	LYOCYPVMXHFJAK-YFHMBBFDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

459.6

MW (Da)

4.43

ALogP

HBA

HBD

78.4

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	7.85	7.49	14.0	3
Insulin receptor CHEMBL1981	IC50	7.19	6.6033	65.0	3
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.96	5.96	1100.0	1
Serine/threonine-protein kinase N1 CHEMBL3384	IC50	5.01	5.01	9700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Insulin-like growth factor 1 receptor	IC50	=	14.0	nM	7.85	Inhibition of full length IGF-1 receptor (unknown origin) transfected in Ba/F3 c...	26951753
Insulin-like growth factor 1 receptor	IC50	=	46.0	nM	7.34	Inhibition of IGF-1 receptor (unknown origin) in presence of [gamma33P]ATP	26951753
Insulin-like growth factor 1 receptor	IC50	=	53.0	nM	7.28	Inhibition of full length IGF-1 receptor (unknown origin) autophosphorylation tr...	26951753
Insulin receptor	IC50	=	65.0	nM	7.19	Inhibition of full length insulin receptor (unknown origin) transfected in Ba/F3...	26951753
Insulin receptor	IC50	=	471.0	nM	6.33	Inhibition of full length insulin receptor (unknown origin) autophosphorylation ...	26951753
Insulin receptor	IC50	=	510.0	nM	6.29	Inhibition of insulin receptor (unknown origin) in presence of [gamma33P]ATP	26951753
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	1100.0	nM	5.96	Displacement of [3H]-dofetilide from human ERG channel expressed in HEK293 cells	26951753
Serine/threonine-protein kinase N1	IC50	=	9700.0	nM	5.01	Inhibition of PKN1 (unknown origin) in presence of [gamma33P]ATP	26951753

PubMed	DOI	Target Context	# Activities
26951753	10.1016/j.bmcl.2016.02.075	Unchecked	3
26951753	10.1016/j.bmcl.2016.02.075	Insulin-like growth factor 1 receptor	3
26951753	10.1016/j.bmcl.2016.02.075	Insulin receptor	3
26951753	10.1016/j.bmcl.2016.02.075	No relevant target	1
26951753	10.1016/j.bmcl.2016.02.075	3-phosphoinositide-dependent protein kinase 1	1
26951753	10.1016/j.bmcl.2016.02.075	Cyclin-dependent kinase 4/cyclin D1	1
26951753	10.1016/j.bmcl.2016.02.075	Cyclin-dependent kinase 2	1
26951753	10.1016/j.bmcl.2016.02.075	Tyrosine-protein kinase BTK	1
26951753	10.1016/j.bmcl.2016.02.075	Aurora kinase A	1
26951753	10.1016/j.bmcl.2016.02.075	Tyrosine-protein kinase ABL1	1
26951753	10.1016/j.bmcl.2016.02.075	ALK tyrosine kinase receptor	1
26951753	10.1016/j.bmcl.2016.02.075	Voltage-gated inwardly rectifying potassium channel KCNH2	1
26951753	10.1016/j.bmcl.2016.02.075	Serine/threonine-protein kinase N2	1
26951753	10.1016/j.bmcl.2016.02.075	Non-receptor tyrosine-protein kinase TYK2	1
26951753	10.1016/j.bmcl.2016.02.075	Tyrosine-protein kinase SYK	1
26951753	10.1016/j.bmcl.2016.02.075	Rho-associated protein kinase 2	1
26951753	10.1016/j.bmcl.2016.02.075	Proto-oncogene tyrosine-protein kinase receptor Ret	1
26951753	10.1016/j.bmcl.2016.02.075	Protein kinase C theta type	1
26951753	10.1016/j.bmcl.2016.02.075	Protein kinase C alpha type	1
26951753	10.1016/j.bmcl.2016.02.075	cAMP-dependent protein kinase catalytic subunit alpha	1

Data from ChEMBL 36 via Core Engine