Compound Detail

CHEMBL1988594

Enter ChEMBL ID:

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

Nc1ncnc2scc(C(=O)Nc3ccc(NC(=O)Nc4ccccc4)cc3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1988594
Phase	Preclinical
Structure Type	MOL
InChI Key	VUHZDNOPEVGHEO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

404.5

MW (Da)

4.17

ALogP

HBA

HBD

122.0

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H16N6O2S
MW	404.46
Aromatic Rings	4
Heavy Atoms	29
NP-Likeness	-1.49

Activity Summary

Ki 49 meas. best 9.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	9.2	9.2	0.6	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	8.0	8.0	10.0	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	7.6	7.6	25.1	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	7.3	7.3	50.1	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	7.1	7.1	79.4	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	7.1	7.1	79.4	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	7.1	7.1	79.4	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	7.0	7.0	100.0	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	7.0	7.0	100.0	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	7.0	7.0	100.0	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.9	6.9	125.9	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	6.5	6.5	316.2	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.5	6.5	316.2	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.5	6.5	316.2	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase Fes/Fps CHEMBL5455	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.3	6.3	501.2	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	6.2	6.2	631.0	1
Megakaryocyte-associated tyrosine-protein kinase CHEMBL4175	Ki	6.2	6.2	631.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.2	6.2	631.0	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	6.2	6.2	631.0	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	6.1	6.1	794.3	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.0	6.0	1000.0	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	5.9	5.9	1258.9	1
NT-3 growth factor receptor CHEMBL5608	Ki	5.9	5.9	1258.9	1
cGMP-dependent protein kinase 2 CHEMBL2896	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	5.9	5.9	1258.9	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	5.8	5.8	1584.9	1
LIM domain kinase 1 CHEMBL3836	Ki	5.7	5.7	1995.3	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.7	5.7	1995.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	5.5	5.5	3162.3	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.5	5.5	3162.3	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	5.4	5.4	3981.1	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	5.3	5.3	5011.9	1
SRSF protein kinase 1 CHEMBL4375	Ki	5.3	5.3	5011.9	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.3	5.3	5011.9	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	5.2	5.2	6309.6	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.0	5.0	10000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase Chk2	Ki	=	0.631	nM	9.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-interacting serine/threonine-protein kinase 2	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	50.12	nM	7.3	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...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
STE20-like serine/threonine-protein kinase	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
3-phosphoinositide-dependent protein kinase 1	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 1	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MARK2	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Misshapen-like kinase 1	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 3	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fes/Fps	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fer	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine