Compound Detail

CHEMBL2005216

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CS(=O)(=O)NC1CCC(Nc2cc(Cl)nc(-c3c[nH]c4ncccc34)n2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2005216
Phase	Preclinical
Structure Type	MOL
InChI Key	LACOMQAWPSFXQC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

420.9

MW (Da)

2.95

ALogP

HBA

HBD

112.7

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H21ClN6O2S
MW	420.93
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-1.48

Activity Summary

Ki 28 meas. best 9.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	9.4	9.4	0.4	1
Misshapen-like kinase 1 CHEMBL5518	Ki	7.9	7.9	12.6	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	7.8	7.8	15.8	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	7.8	7.8	15.8	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	7.6	7.6	25.1	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	7.6	7.6	25.1	1
Death-associated protein kinase 3 CHEMBL2468	Ki	7.4	7.4	39.8	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	7.4	7.4	39.8	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	7.4	7.4	39.8	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	7.4	7.4	39.8	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	7.3	7.3	50.1	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.2	7.2	63.1	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	7.2	7.2	63.1	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.2	7.2	63.1	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	7.1	7.1	79.4	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.0	7.0	100.0	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	7.0	7.0	100.0	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	6.8	6.8	158.5	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.8	6.8	158.5	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	6.5	6.5	316.2	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	6.4	6.4	398.1	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	6.4	6.4	398.1	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.4	6.4	398.1	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.7	5.7	1995.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cell division cycle 7-related protein kinase	Ki	=	0.3981	nM	9.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Misshapen-like kinase 1	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PAK 4	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 3	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	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	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK3	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine