Compound Detail

CHEMBL1972142

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O=C(NCc1ccccc1)c1cccc(-c2cnc3[nH]ccc3c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1972142
Phase	Preclinical
Structure Type	MOL
InChI Key	IZAVTOABECKIDH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

327.4

MW (Da)

4.16

ALogP

HBA

HBD

57.8

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H17N3O
MW	327.39
Aromatic Rings	4
Heavy Atoms	25
NP-Likeness	-1.16

Activity Summary

Ki 33 meas. best 7.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	7.8	7.8	15.8	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	7.6	7.6	25.1	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	7.0	7.0	100.0	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	6.9	6.9	125.9	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	6.8	6.8	158.5	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	6.8	6.8	158.5	1
Aurora kinase B CHEMBL2185	Ki	6.8	6.8	158.5	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.7	6.7	199.5	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase Fes/Fps CHEMBL5455	Ki	6.6	6.6	251.2	1
NT-3 growth factor receptor CHEMBL5608	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.3	6.3	501.2	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	Ki	6.2	6.2	631.0	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.2	6.2	631.0	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	6.1	6.1	794.3	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	6.1	6.1	794.3	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.1	6.1	794.3	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.0	6.0	1000.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	5.9	5.9	1258.9	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	5.8	5.8	1584.9	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	5.8	5.8	1584.9	2
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	5.7	5.7	1995.3	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	5.7	5.7	1995.3	2
Protein kinase C gamma type CHEMBL2938	Ki	5.4	5.4	3981.1	1
LIM domain kinase 1 CHEMBL3836	Ki	5.3	5.3	5011.9	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.2	5.2	6309.6	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.1	5.1	7943.3	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase 17A	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fer	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-interacting serine/threonine-protein kinase 2	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk2	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	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	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fes/Fps	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NT-3 growth factor receptor	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor tyrosine-protein kinase erbB-4	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Misshapen-like kinase 1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MARK2	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase ROS	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	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine