Compound Detail

CHEMBL1082440

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Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1082440
Phase	Preclinical
Structure Type	MOL
InChI Key	AWDORCFLUJZUQS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

319.4

MW (Da)

1.92

ALogP

HBA

HBD

62.3

PSA (Å²)

0.92

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C16H21N3O2S
MW	319.43
Aromatic Rings	2
Heavy Atoms	22
NP-Likeness	-0.90

Activity Summary

Ki 44 meas. best 8.1

IC50 1 meas. best 7.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	Ki	8.1	8.1	7.9	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	7.8	7.8	15.8	1
Rho-associated protein kinase 1 CHEMBL3231	IC50	7.52	7.52	30.0	1
Aurora kinase B CHEMBL2185	Ki	7.4	7.4	39.8	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	7.4	7.4	39.8	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	7.1	7.1	79.4	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	6.7	6.7	199.5	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.7	6.7	199.5	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.6	6.6	251.2	1
LIM domain kinase 1 CHEMBL3836	Ki	6.6	6.6	251.2	1
Protein kinase C delta type CHEMBL2996	Ki	6.5	6.5	316.2	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	6.5	6.5	316.2	1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	Ki	6.5	6.5	316.2	1
Aurora kinase A CHEMBL4722	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.1	6.1	794.3	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	6.1	6.1	794.3	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	6.1	6.1	794.3	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	6.0	6.0	1000.0	1
cGMP-dependent protein kinase 2 CHEMBL2896	Ki	6.0	6.0	1000.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	6.0	6.0	1000.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase DCLK1 CHEMBL5683	Ki	5.8	5.8	1584.9	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	5.7	5.7	1995.3	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	5.7	5.7	1995.3	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	5.6	5.6	2511.9	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.6	5.6	2511.9	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.6	5.6	2511.9	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.6	5.6	2511.9	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	5.5	5.5	3162.3	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	5.5	5.5	3162.3	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.5	5.5	3162.3	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.5	5.5	3162.3	1
Protein kinase C zeta type CHEMBL3438	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.4	5.4	3981.1	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	5.4	5.4	3981.1	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	5.3	5.3	5011.9	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.2	5.2	6309.6	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	IC50	=	30.0	nM	7.52	Inhibition of ROCK1 assessed as ATP cunsumption	20434334
Aurora kinase B	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...	-
Serine/threonine-protein kinase BRSK1	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MARK2	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
LIM domain kinase 1	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C delta type	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP/microtubule affinity-regulating kinase 3	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 3	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
3-phosphoinositide-dependent protein kinase 1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
20434334	10.1016/j.bmcl.2010.04.020	Unchecked	2
20434334	10.1016/j.bmcl.2010.04.020	Rho-associated protein kinase 1	1

Data from ChEMBL 36 via Core Engine