Compound Detail

CHEMBL1999811

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O=C(NN=Cc1ccc(O)cc1O)Nc1cccc2nsnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1999811
Phase	Preclinical
Structure Type	MOL
InChI Key	RLBVMDNZMOAABQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

329.3

MW (Da)

2.26

ALogP

HBA

HBD

119.7

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C14H11N5O3S
MW	329.34
Aromatic Rings	3
Heavy Atoms	23
NP-Likeness	-1.72

Activity Summary

Ki 65 meas. best 8.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	8.3	8.3	5.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.9	7.9	12.6	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	7.4	7.4	39.8	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	7.2	7.2	63.1	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	7.0	7.0	100.0	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	6.9	6.9	125.9	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	6.4	6.4	398.1	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	6.4	6.4	398.1	1
SRSF protein kinase 1 CHEMBL4375	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.3	6.3	501.2	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	6.3	6.3	501.2	1
Casein kinase II subunit alpha CHEMBL3629	Ki	6.3	6.3	501.2	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.2	6.2	631.0	1
Protein kinase C delta type CHEMBL2996	Ki	6.1	6.1	794.3	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.1	6.1	794.3	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.1	6.1	794.3	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	6.1	6.1	794.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.1	6.1	794.3	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.0	6.0	1000.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	6.0	6.0	1000.0	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	6.0	6.0	1000.0	1
Aurora kinase B CHEMBL2185	Ki	6.0	6.0	1000.0	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	6.0	6.0	1000.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.0	6.0	1000.0	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	5.9	5.9	1258.9	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.9	5.9	1258.9	1
NT-3 growth factor receptor CHEMBL5608	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.9	5.9	1258.9	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	5.9	5.9	1258.9	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	5.9	5.9	1258.9	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.9	5.9	1258.9	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.8	5.8	1584.9	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.8	5.8	1584.9	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.8	5.8	1584.9	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	5.8	5.8	1584.9	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	5.8	5.8	1584.9	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	5.7	5.7	1995.3	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.6	5.6	2511.9	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	5.6	5.6	2511.9	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	5.6	5.6	2511.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Insulin-like growth factor 1 receptor	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fyn	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Sgk2	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
SRSF protein kinase 1	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Interleukin-1 receptor-associated kinase 1	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase II subunit alpha	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D2	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 1A	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C delta type	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine