Compound Detail

CHEMBL550418

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COc1cc(-c2ccc3c(c2)Nc2c(O)cccc2NC3=O)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL550418
Phase	Preclinical
Structure Type	MOL
InChI Key	KDJGCVHPUMHUOL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

348.4

MW (Da)

4.08

ALogP

HBA

HBD

90.8

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H16N2O4
MW	348.36
Aromatic Rings	3
Heavy Atoms	26
NP-Likeness	0.40

Activity Summary

Ki 26 meas. best 7.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 5 CHEMBL4036	Ki	7.8	7.8	15.8	1
Activin receptor type-1 CHEMBL5903	Ki	7.8	7.8	15.8	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	6.7	6.55	199.5	2
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	6.6	6.6	251.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	6.5	6.5	316.2	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.3	6.3	501.2	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	6.1	6.1	794.3	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.1	6.1	794.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.0	6.0	1000.0	1
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	Ki	5.9	5.9	1258.9	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	5.9	5.9	1258.9	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	5.9	5.9	1258.9	1
Focal adhesion kinase 1 CHEMBL2695	Ki	5.8	5.8	1584.9	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	5.8	5.8	1584.9	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	5.8	5.8	1584.9	1
LIM domain kinase 1 CHEMBL3836	Ki	5.7	5.7	1995.3	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.6	5.6	2511.9	1
Aurora kinase B CHEMBL2185	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	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

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Activin receptor type-1	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 9	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk1	Ki	=	199.53	nM	6.7	Inhibition of Chk1	19385614
Tyrosine-protein kinase receptor TYRO3	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk1	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leukocyte tyrosine kinase receptor	Ki	=	630.96	nM	6.2	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...	-
Tyrosine-protein kinase ABL1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Inhibitor of nuclear factor kappa-B kinase subunit epsilon	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
ALK tyrosine kinase receptor	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Focal adhesion kinase 1	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
LIM domain kinase 1	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
19385614	10.1021/jm801444x	Serine/threonine-protein kinase Chk1	1

Data from ChEMBL 36 via Core Engine