Compound Detail

CHEMBL1997597

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1997597
Phase	Preclinical
Structure Type	MOL
InChI Key	UEZPPFDNXOFISI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

316.4

MW (Da)

2.57

ALogP

HBA

HBD

100.9

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H16N4O2S
MW	316.39
Aromatic Rings	3
Heavy Atoms	22
NP-Likeness	-1.40

Activity Summary

Ki 30 meas. best 7.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	7.3	7.3	50.1	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.8	6.8	158.5	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Ki	6.7	6.7	199.5	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.4	6.4	398.1	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.3	6.3	501.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.0	6.0	1000.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	5.9	5.9	1258.9	1
Aurora kinase B CHEMBL2185	Ki	5.7	5.7	1995.3	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.6	5.6	2511.9	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.5	5.5	3162.3	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.5	5.5	3162.3	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	5.4	5.4	3981.1	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	5.4	5.4	3981.1	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.4	5.4	3981.1	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	5.4	5.4	3981.1	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.4	5.4	3981.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	Ki	5.4	5.4	3981.1	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.3	5.3	5011.9	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.2	5.2	6309.6	1
LIM domain kinase 1 CHEMBL3836	Ki	5.2	5.2	6309.6	1
Protein kinase C delta type CHEMBL2996	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.1	5.1	7943.3	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	5.1	5.1	7943.3	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	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	=	50.12	nM	7.3	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...	-
Non-receptor tyrosine-protein kinase TYK2	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	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	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 3	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Sgk2	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 4	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-interacting serine/threonine-protein kinase 2	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine