Compound Detail

CHEMBL2004771

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O=C1NCc2c1cccc2-c1ccc(Nc2nc3ccccc3o2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2004771
Phase	Preclinical
Structure Type	MOL
InChI Key	FXQWJULRETZHHW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

341.4

MW (Da)

4.48

ALogP

HBA

HBD

67.2

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H15N3O2
MW	341.37
Aromatic Rings	4
Heavy Atoms	26
NP-Likeness	-0.60

Activity Summary

Ki 27 meas. best 7.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aurora kinase B CHEMBL2185	Ki	7.4	7.4	39.8	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.3	7.3	50.1	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	7.1	7.1	79.4	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.8	6.8	158.5	1
Protein kinase C delta type CHEMBL2996	Ki	6.8	6.8	158.5	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.7	6.7	199.5	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.5	6.5	316.2	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.5	6.5	316.2	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	6.4	6.4	398.1	1
Insulin receptor CHEMBL1981	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.3	6.3	501.2	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	6.2	6.2	631.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.1	6.1	794.3	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.1	6.1	794.3	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.7	5.7	1995.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	5.7	5.7	1995.3	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	5.4	5.4	3981.1	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	5.4	5.4	3981.1	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.3	5.3	5011.9	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	5.2	5.2	6309.6	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	5.1	5.1	7943.3	1
Protein kinase C gamma type CHEMBL2938	Ki	5.1	5.1	7943.3	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aurora kinase B	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C delta type	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	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 2	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	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...	-
Insulin receptor	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP/microtubule affinity-regulating kinase 3	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase BRSK1	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Interleukin-1 receptor-associated kinase 4	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