Compound Detail

CHEMBL497151

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O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL497151
Phase	Preclinical
Structure Type	MOL
InChI Key	KYACBMRLQMEIAI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

437.2

MW (Da)

4.04

ALogP

HBA

HBD

81.0

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H8IN3O3S
MW	437.22
Aromatic Rings	4
Heavy Atoms	23
NP-Likeness	-0.99

Activity Summary

Ki 62 meas. best 7.9

IC50 3 meas. best 7.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	7.9	7.9	12.6	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	7.6	7.6	25.1	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	7.5	7.5	31.6	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	7.4	7.4	39.8	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	IC50	7.3	7.3	50.0	1
Casein kinase II subunit alpha CHEMBL3629	Ki	7.0	7.0	100.0	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	7.0	7.0	100.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	6.9	6.9	125.9	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.9	6.9	125.9	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	6.8	6.8	158.5	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.6	6.6	251.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.5	6.5	316.2	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	6.5	6.5	316.2	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.4	6.4	398.1	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.4	6.4	398.1	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	6.4	6.4	398.1	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Ki	6.2	6.2	631.0	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	6.2	6.2	631.0	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.1	6.1	794.3	1
Aurora kinase A CHEMBL4722	Ki	6.1	6.1	794.3	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	6.1	6.1	794.3	1
PAS domain-containing serine/threonine-protein kinase CHEMBL6054	Ki	6.1	6.1	794.3	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	6.1	6.1	794.3	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.0	6.0	1000.0	1
Mitogen-activated protein kinase kinase kinase 8 CHEMBL4899	IC50	5.95	5.95	1120.0	2
Serine/threonine-protein kinase TBK1 CHEMBL5408	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	5.9	5.9	1258.9	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	5.8	5.8	1584.9	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.8	5.8	1584.9	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	5.8	5.8	1584.9	1
Protein kinase C delta type CHEMBL2996	Ki	5.7	5.7	1995.3	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	5.7	5.7	1995.3	1
SRSF protein kinase 1 CHEMBL4375	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	5.6	5.6	2511.9	1
Aurora kinase B CHEMBL2185	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	5.6	5.6	2511.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	Ki	5.6	5.6	2511.9	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.6	5.6	2511.9	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.6	5.6	2511.9	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.5	5.5	3162.3	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	5.5	5.5	3162.3	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	5.5	5.5	3162.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Homeodomain-interacting protein kinase 4	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Nek4	IC50	=	50.0	nM	7.3	Inhibition of NEK4 (unknown origin)	30108900
Serine/threonine-protein kinase Nek4	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase II subunit alpha	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 3	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase 20	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-2	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MRCK alpha	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
18755587	10.1016/j.bmcl.2008.08.037	Mitogen-activated protein kinase kinase kinase 8	1
30108900	10.1039/C7MD00510E	Serine/threonine-protein kinase Nek4	1
30108900	10.1039/C7MD00510E	Mitogen-activated protein kinase kinase kinase 8	1

Data from ChEMBL 36 via Core Engine