Compound Detail

CHEMBL3735890

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COc1ccc2c(c1C(C)N1CCNCC1)O/C(=C\c1n[nH]c3ncccc13)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3735890
Phase	Preclinical
Structure Type	MOL
InChI Key	YMZURUFTCLYPGO-PDGQHHTCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

405.5

MW (Da)

2.55

ALogP

HBA

HBD

92.4

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	8.72	8.72	1.9	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	IC50	8.6	8.6	2.5	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	8.21	8.21	6.1	1
Death-associated protein kinase 1 CHEMBL2558	IC50	7.92	7.92	12.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.46	5.354	3500.0	5

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase pim-1	IC50	=	1.9	nM	8.72	Inhibition of PIM1 (unknown origin) by electrophoretic mobility shift assay	26547690
Serine/threonine-protein kinase pim-3	IC50	=	2.5	nM	8.6	Inhibition of PIM3 (unknown origin) using FL-Peptide 1 (5-FAM-AKRRRLSSLRA-COOH) ...	26547690
Glycogen synthase kinase-3 beta	IC50	=	6.1	nM	8.21	Inhibition of GSK3beta (unknown origin) by electrophoretic mobility shift assay	26547690
Death-associated protein kinase 1	IC50	=	12.0	nM	7.92	Inhibition of DAPK1 (unknown origin) by electrophoretic mobility shift assay	26547690
NON-PROTEIN TARGET	IC50	=	3500.0	nM	5.46	Growth inhibition of human MIAPaCa2 cells after 72 hrs by CCK-8 assay	26547690
NON-PROTEIN TARGET	IC50	=	3800.0	nM	5.42	Growth inhibition of human PCI66 cells after 72 hrs by CCK-8 assay	26547690
NON-PROTEIN TARGET	IC50	=	4000.0	nM	5.4	Growth inhibition of human PANC1 cells after 72 hrs by CCK-8 assay	26547690
NON-PROTEIN TARGET	IC50	=	5100.0	nM	5.29	Growth inhibition of human PCI35 cells after 72 hrs by CCK-8 assay	26547690
NON-PROTEIN TARGET	IC50	=	6300.0	nM	5.2	Growth inhibition of human L3.6PL cells after 72 hrs by CCK-8 assay	26547690

PubMed	DOI	Target Context	# Activities
26547690	10.1016/j.bmcl.2015.10.098	NON-PROTEIN TARGET	6
26547690	10.1016/j.bmcl.2015.10.098	Serine/threonine-protein kinase pim-1	2
26547690	10.1016/j.bmcl.2015.10.098	Death-associated protein kinase 1	2
26547690	10.1016/j.bmcl.2015.10.098	Glycogen synthase kinase-3 beta	2
26547690	10.1016/j.bmcl.2015.10.098	Serine/threonine-protein kinase pim-3	2
26547690	10.1016/j.bmcl.2015.10.098	Tyrosine-protein kinase ABL1	1
26547690	10.1016/j.bmcl.2015.10.098	Receptor-type tyrosine-protein kinase FLT3	1
26547690	10.1016/j.bmcl.2015.10.098	Insulin-like growth factor 1 receptor	1
26547690	10.1016/j.bmcl.2015.10.098	Fibroblast growth factor receptor 1	1
26547690	10.1016/j.bmcl.2015.10.098	RAF proto-oncogene serine/threonine-protein kinase	1
26547690	10.1016/j.bmcl.2015.10.098	Ephrin type-A receptor 2	1
26547690	10.1016/j.bmcl.2015.10.098	Epidermal growth factor receptor	1
26547690	10.1016/j.bmcl.2015.10.098	Tyrosine-protein kinase CSK	1
26547690	10.1016/j.bmcl.2015.10.098	Voltage-gated inwardly rectifying potassium channel KCNH2	1
26547690	10.1016/j.bmcl.2015.10.098	Mus musculus	1
26547690	10.1016/j.bmcl.2015.10.098	No relevant target	1
26547690	10.1016/j.bmcl.2015.10.098	Cytochrome P450 3A4	1
26547690	10.1016/j.bmcl.2015.10.098	Cytochrome P450 2D6	1
26547690	10.1016/j.bmcl.2015.10.098	Cytochrome P450 2C19	1
26547690	10.1016/j.bmcl.2015.10.098	Cytochrome P450 2C9	1

Data from ChEMBL 36 via Core Engine