Compound Detail

CHEMBL2000481

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NCCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3n[nH]c(=O)c4ccccc34)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2000481
Phase	Preclinical
Structure Type	MOL
InChI Key	OPLHMHMCXQXEQG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

463.5

MW (Da)

2.08

ALogP

HBA

HBD

147.0

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H21N5O4S
MW	463.52
Aromatic Rings	4
Heavy Atoms	33
NP-Likeness	-1.73

Activity Summary

Ki 39 meas. best 7.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.8	7.8	15.8	1
Aurora kinase B CHEMBL2185	Ki	7.1	7.1	79.4	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	7.0	7.0	100.0	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.3	6.3	501.2	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.1	6.1	794.3	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.1	6.1	794.3	1
SRSF protein kinase 1 CHEMBL4375	Ki	6.1	6.1	794.3	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.9	5.9	1258.9	1
NT-3 growth factor receptor CHEMBL5608	Ki	5.9	5.9	1258.9	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	5.9	5.9	1258.9	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	5.9	5.9	1258.9	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.7	5.7	1995.3	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	5.7	5.7	1995.3	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase 12 CHEMBL4674	Ki	5.6	5.6	2511.9	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.6	5.6	2511.9	1
Protein kinase C iota type CHEMBL2598	Ki	5.6	5.6	2511.9	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.4	5.4	3981.1	1
MAP kinase-activated protein kinase 2 CHEMBL2208	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	5.4	5.4	3981.1	1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	5.4	5.4	3981.1	1
MAP kinase-activated protein kinase 3 CHEMBL4670	Ki	5.3	5.3	5011.9	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	5.3	5.3	5011.9	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	5.3	5.3	5011.9	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	5.3	5.3	5011.9	1
Protein kinase C delta type CHEMBL2996	Ki	5.3	5.3	5011.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	Ki	5.3	5.3	5011.9	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	5.2	5.2	6309.6	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.1	5.1	7943.3	1
Serine/threonine-protein kinase PAK 1 CHEMBL4600	Ki	5.0	5.0	10000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	100.0	nM	7.0	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...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	501.19	nM	6.3	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...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
SRSF protein kinase 1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NT-3 growth factor receptor	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase ROS	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor TYRO3	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 12	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C iota type	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	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