Compound Detail

CHEMBL1975128

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Nc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3I)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1975128
Phase	Preclinical
Structure Type	MOL
InChI Key	AOBLBPWPSKBHSI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

416.2

MW (Da)

3.06

ALogP

HBA

HBD

85.4

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H13IN6
MW	416.23
Aromatic Rings	4
Heavy Atoms	23
NP-Likeness	-1.49

Activity Summary

Ki 91 meas. best 8.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	8.3	8.3	5.0	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	8.1	7.8867	7.9	3
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	8.0	8.0	10.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.9	7.9	12.6	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	7.9	7.9	12.6	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	7.7	7.7	19.9	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	7.7	7.7	19.9	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	7.6	7.6	25.1	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	7.5	7.5	31.6	1
Death-associated protein kinase 3 CHEMBL2468	Ki	7.5	7.5	31.6	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	7.5	7.5	31.6	2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	7.4	7.4	39.8	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	7.4	7.4	39.8	1
Aurora kinase A CHEMBL4722	Ki	7.3	7.3	50.1	1
Aurora kinase B CHEMBL2185	Ki	7.3	7.3	50.1	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	7.2	7.2	63.1	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.1	7.1	79.4	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Ki	7.0	7.0	100.0	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	7.0	7.0	100.0	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	7.0	7.0	100.0	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	6.9	6.9	125.9	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	6.8	6.8	158.5	1
LIM domain kinase 1 CHEMBL3836	Ki	6.8	6.8	158.5	1
cGMP-dependent protein kinase 2 CHEMBL2896	Ki	6.7	6.7	199.5	1
Testis-specific serine/threonine-protein kinase 1 CHEMBL6003	Ki	6.7	6.7	199.5	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	6.6	6.6	251.2	1
Casein kinase II subunit alpha CHEMBL3629	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	6.6	6.6	251.2	2
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.6	6.6	251.2	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	6.5	6.5	316.2	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	6.5	6.5	316.2	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.5	6.5	316.2	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	6.5	6.5	316.2	2
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	6.5	6.5	316.2	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.4	6.4	398.1	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.3	6.3	501.2	1
Protein kinase C delta type CHEMBL2996	Ki	6.3	6.3	501.2	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	6.2	6.2	631.0	2
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.2	6.2	631.0	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	6.2	6.2	631.0	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	6.1	6.1	794.3	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	6.1	6.1	794.3	2
Protein kinase C gamma type CHEMBL2938	Ki	6.1	6.1	794.3	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.0	6.0	1000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 1	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-5	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	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	=	35.0	nM	7.46	Inhibition Assay: 6 data point. Cdc7 kinase assays were carried out in 25 mM HEP...	-
Serine/threonine-protein kinase PLK4	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Sgk2	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine