Compound Detail

CHEMBL1970352

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CCOC(=O)c1c(C)n(-c2ccc(I)cc2)c2c1cc(O)c1ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1970352
Phase	Preclinical
Structure Type	MOL
InChI Key	SIHZREZFYCEMBL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

471.3

MW (Da)

5.58

ALogP

HBA

HBD

51.5

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H18INO3
MW	471.29
Aromatic Rings	4
Heavy Atoms	27
NP-Likeness	-0.75

Activity Summary

Ki 33 meas. best 7.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	7.3	7.3	50.1	1
LIM domain kinase 1 CHEMBL3836	Ki	6.5	6.5	316.2	1
Aurora kinase A CHEMBL4722	Ki	6.2	6.2	631.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.1	6.1	794.3	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	6.1	6.1	794.3	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	6.0	6.0	1000.0	1
Protein kinase C theta type CHEMBL3920	Ki	6.0	6.0	1000.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	5.9	5.9	1258.9	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	5.9	5.9	1258.9	1
G protein-coupled receptor kinase 5 CHEMBL5678	Ki	5.9	5.9	1258.9	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	5.8	5.8	1584.9	1
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.7	5.7	1995.3	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	5.7	5.7	1995.3	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	5.7	5.7	1995.3	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.7	5.7	1995.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	5.6	5.6	2511.9	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	5.6	5.6	2511.9	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	5.6	5.6	2511.9	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	5.6	5.6	2511.9	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	5.6	5.6	2511.9	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.6	5.6	2511.9	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Ki	5.6	5.6	2511.9	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	5.6	5.6	2511.9	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.5	5.5	3162.3	1
Mitogen-activated protein kinase 14 CHEMBL260	Ki	5.5	5.5	3162.3	1
Cyclin-dependent kinase 7 CHEMBL3055	Ki	5.4	5.4	3981.1	1
Activin receptor type-1 CHEMBL5903	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.3	5.3	5011.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase Chk1	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
LIM domain kinase 1	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 9	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C theta type	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
G protein-coupled receptor kinase 5	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor TYRO3	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase BTK	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Nek2	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor beta	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
High affinity nerve growth factor receptor	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK3	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leukocyte tyrosine kinase receptor	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
ALK tyrosine kinase receptor	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine