Compound Detail

CHEMBL1992342

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCCS(=O)(=O)Nc1ccc(-c2ccc3[nH]nc(N)c3c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1992342
Phase	Preclinical
Structure Type	MOL
InChI Key	YKYRQCWLYUTVIE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

330.4

MW (Da)

2.96

ALogP

HBA

HBD

100.9

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H18N4O2S
MW	330.41
Aromatic Rings	3
Heavy Atoms	23
NP-Likeness	-1.36

Activity Summary

Ki 39 meas. best 8.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	8.8	8.8	1.6	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Ki	7.5	7.5	31.6	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	7.1	7.1	79.4	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.6	6.6	251.2	1
Aurora kinase B CHEMBL2185	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	6.5	6.5	316.2	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.3	6.3	501.2	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.2	6.2	631.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	6.2	6.2	631.0	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	6.2	6.2	631.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.2	6.2	631.0	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.1	6.1	794.3	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.1	6.1	794.3	1
Protein kinase C delta type CHEMBL2996	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	5.8	5.8	1584.9	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	5.7	5.7	1995.3	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.7	5.7	1995.3	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	5.7	5.7	1995.3	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.6	5.6	2511.9	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.6	5.6	2511.9	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	5.6	5.6	2511.9	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.6	5.6	2511.9	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.5	5.5	3162.3	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	5.5	5.5	3162.3	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.5	5.5	3162.3	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.3	5.3	5011.9	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase DCLK1 CHEMBL5683	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.3	5.3	5011.9	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	5.2	5.2	6309.6	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	5.2	5.2	6309.6	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.1	5.1	7943.3	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.1	5.1	7943.3	1
LIM domain kinase 1 CHEMBL3836	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	Ki	=	1.585	nM	8.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Non-receptor tyrosine-protein kinase TYK2	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK3	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Sgk2	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 1	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase ROS	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated 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	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C delta type	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-gamma serine/threonine-protein kinase	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine