Compound Detail

CHEMBL1987535

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O=C(NCCc1cccs1)N1CC=C(c2c[nH]c3ncccc23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1987535
Phase	Preclinical
Structure Type	MOL
InChI Key	BQYDGSNDLAZAEW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

352.5

MW (Da)

3.67

ALogP

HBA

HBD

61.0

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H20N4OS
MW	352.46
Aromatic Rings	3
Heavy Atoms	25
NP-Likeness	-2.06

Activity Summary

Ki 26 meas. best 7.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.8	7.8	15.8	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	7.4	7.4	39.8	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	7.2	7.2	63.1	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	7.2	7.2	63.1	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	7.1	7.1	79.4	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.9	6.9	125.9	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	6.8	6.8	158.5	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	6.8	6.8	158.5	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	6.4	6.4	398.1	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.3	6.3	501.2	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	6.2	6.2	631.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.1	6.1	794.3	1
Cyclin-dependent kinase 7 CHEMBL3055	Ki	6.0	6.0	1000.0	1
Activin receptor type-1 CHEMBL5903	Ki	5.9	5.9	1258.9	1
Casein kinase I isoform alpha CHEMBL2793	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	5.7	5.7	1995.3	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	5.7	5.7	1995.3	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.7	5.7	1995.3	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Ki	5.6	5.6	2511.9	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	5.6	5.6	2511.9	1
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	Ki	5.5	5.5	3162.3	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.5	5.5	3162.3	1
Calcium/calmodulin-dependent protein kinase type II subunit alpha CHEMBL4147	Ki	5.4	5.4	3981.1	1
Death-associated protein kinase 3 CHEMBL2468	Ki	5.4	5.4	3981.1	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.4	5.4	3981.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	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...	-
Cyclin-dependent kinase 8	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 9	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	630.96	nM	6.2	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...	-
Cyclin-dependent kinase 7	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Activin receptor type-1	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform alpha	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk1	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity mitogen-activated protein kinase kinase 1	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage-stimulating protein receptor	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