Compound Detail

CHEMBL3787614

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Nc1ncnc2c1c(-c1cccc(OC[C@@H]3CCCO3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3787614
Phase	Preclinical
Structure Type	MOL
InChI Key	UYHKCQAFCWYUAF-DSKINZAPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

433.6

MW (Da)

3.90

ALogP

HBA

HBD

78.4

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H31N5O2
MW	433.56
Aromatic Rings	3
Heavy Atoms	32
NP-Likeness	-0.61

Activity Summary

IC50 19 meas. best 7.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	7.92	7.3	12.0	4
Insulin receptor CHEMBL1981	IC50	7.19	6.4167	64.0	3
Ephrin type-B receptor 4 CHEMBL5147	IC50	5.57	5.57	2700.0	2
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.44	5.44	3600.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	5.36	5.36	4400.0	2
Ephrin type-A receptor 4 CHEMBL3988	IC50	5.33	5.33	4700.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.18	5.18	6600.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.18	5.18	6600.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	5.05	5.05	8900.0	2
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	IC50	5.03	5.03	9400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Insulin-like growth factor 1 receptor	IC50	=	12.0	nM	7.92	Inhibition of full length IGF-1 receptor (unknown origin) transfected in Ba/F3 c...	26951753
Insulin receptor	IC50	=	64.0	nM	7.19	Inhibition of full length insulin receptor (unknown origin) transfected in Ba/F3...	26951753
Insulin-like growth factor 1 receptor	IC50	=	80.0	nM	7.1	Inhibition of IGF-1 receptor (unknown origin)	26951750
Insulin-like growth factor 1 receptor	IC50	=	80.0	nM	7.1	Antagonist activity at human GST-tagged IGF-1R (950 to 133 residues) expressed i...	28850227
Insulin-like growth factor 1 receptor	IC50	=	84.0	nM	7.08	Inhibition of IGF-1 receptor (unknown origin) in presence of [gamma33P]ATP	26951753
Insulin receptor	IC50	=	930.0	nM	6.03	Inhibition of Ins receptor (unknown origin)	26951750
Insulin receptor	IC50	=	930.0	nM	6.03	Inhibition of insulin receptor (unknown origin) in presence of [gamma33P]ATP	26951753
Ephrin type-B receptor 4	IC50	=	2700.0	nM	5.57	Inhibition of EphB4 receptor (unknown origin)	26951750
Ephrin type-B receptor 4	IC50	=	2700.0	nM	5.57	Inhibition of EphB4 (unknown origin) in presence of [gamma33P]ATP	26951753
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	3600.0	nM	5.44	Inhibition of human ERG by dofetilide binding assay	26951750
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	4400.0	nM	5.36	Inhibition of RET (unknown origin) in presence of [gamma33P]ATP	26951753
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	4400.0	nM	5.36	Inhibition of Ret (unknown origin)	26951750
Ephrin type-A receptor 4	IC50	=	4700.0	nM	5.33	Inhibition of EphA4 (unknown origin) in presence of [gamma33P]ATP	26951753
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	6600.0	nM	5.18	Inhibition of PI3Kdelta (unknown origin) in presence of [gamma33P]ATP	26951753
Vascular endothelial growth factor receptor 2	IC50	=	6600.0	nM	5.18	Inhibition of KDR (unknown origin)	26951750
Vascular endothelial growth factor receptor 2	IC50	=	6600.0	nM	5.18	Inhibition of KDR (unknown origin) in presence of [gamma33P]ATP	26951753
Tyrosine-protein kinase Lck	IC50	=	8900.0	nM	5.05	Inhibition of Lck (unknown origin)	26951750
Tyrosine-protein kinase Lck	IC50	=	8900.0	nM	5.05	Inhibition of LCK (unknown origin) in presence of [gamma33P]ATP	26951753
3-phosphoinositide-dependent protein kinase 1	IC50	=	9400.0	nM	5.03	Inhibition of PDK1 (unknown origin) in presence of [gamma33P]ATP	26951753

Literature References

PubMed	DOI	Target Context	# Activities
26951753	10.1016/j.bmcl.2016.02.075	ADMET	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	Unchecked	2
26951750	10.1016/j.bmcl.2016.02.074	Ephrin type-B receptor 4	1
28850227	10.1021/acs.jmedchem.7b00315	Insulin-like growth factor 1 receptor	1
26951750	10.1016/j.bmcl.2016.02.074	Epidermal growth factor receptor	1
26951750	10.1016/j.bmcl.2016.02.074	Tyrosine-protein kinase Lck	1
26951750	10.1016/j.bmcl.2016.02.074	Vascular endothelial growth factor receptor 2	1
26951750	10.1016/j.bmcl.2016.02.074	Tyrosine-protein kinase JAK1	1
26951750	10.1016/j.bmcl.2016.02.074	Proto-oncogene tyrosine-protein kinase receptor Ret	1
26951753	10.1016/j.bmcl.2016.02.075	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
26951750	10.1016/j.bmcl.2016.02.074	Insulin receptor	1
26951750	10.1016/j.bmcl.2016.02.074	Insulin-like growth factor 1 receptor	1
26951753	10.1016/j.bmcl.2016.02.075	Aurora kinase A	1
26951753	10.1016/j.bmcl.2016.02.075	Phosphatidylinositol 3-kinase catalytic subunit type 3	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	Proto-oncogene tyrosine-protein kinase receptor Ret	1
26951753	10.1016/j.bmcl.2016.02.075	cAMP-dependent protein kinase catalytic subunit alpha	1

Data from ChEMBL 36 via Core Engine