Compound Detail

CHEMBL1972576

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Cc1ccc(NC(=O)Nc2ccc(NC(=O)c3csc4ncnc(N)c34)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1972576
Phase	Preclinical
Structure Type	MOL
InChI Key	NZVDDFRUBIEKLV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

418.5

MW (Da)

4.48

ALogP

HBA

HBD

122.0

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H18N6O2S
MW	418.48
Aromatic Rings	4
Heavy Atoms	30
NP-Likeness	-1.48

Activity Summary

Ki 40 meas. best 9.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aurora kinase A CHEMBL4722	Ki	9.2	9.2	0.6	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	7.8	7.8	15.8	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	7.7	7.7	19.9	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	7.4	7.4	39.8	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	7.3	7.3	50.1	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	7.2	7.2	63.1	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	7.1	7.1	79.4	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	7.0	7.0	100.0	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.9	6.9	125.9	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	6.8	6.8	158.5	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	6.3	6.3	501.2	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	6.2	6.2	631.0	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.1	6.1	794.3	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.1	6.1	794.3	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	6.0	6.0	1000.0	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	5.8	5.8	1584.9	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	5.8	5.8	1584.9	1
MAP kinase-activated protein kinase 5 CHEMBL3094	Ki	5.8	5.8	1584.9	1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	5.7	5.7	1995.3	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	5.7	5.7	1995.3	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.6	5.6	2511.9	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.4	5.4	3981.1	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	5.4	5.4	3981.1	1
SRSF protein kinase 1 CHEMBL4375	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	5.4	5.4	3981.1	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	5.3	5.3	5011.9	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.3	5.3	5011.9	1
LIM domain kinase 1 CHEMBL3836	Ki	5.3	5.3	5011.9	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.2	5.2	6309.6	1
MAP kinase-activated protein kinase 2 CHEMBL2208	Ki	5.1	5.1	7943.3	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.1	5.1	7943.3	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aurora kinase A	Ki	=	0.631	nM	9.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-interacting serine/threonine-protein kinase 2	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
STE20-like serine/threonine-protein kinase	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase BRSK1	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
3-phosphoinositide-dependent protein kinase 1	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Misshapen-like kinase 1	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 3	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MARK2	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit delta	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP/microtubule affinity-regulating kinase 3	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine