Compound Detail

CHEMBL340921

Enter ChEMBL ID:

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

Cc1cc(O)ccc1-n1cc(C(N)=O)c(=O)c2ccc(-c3ccncc3)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL340921
Phase	Preclinical
Structure Type	MOL
InChI Key	XOVPCPRZRHQFBI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

371.4

MW (Da)

3.17

ALogP

HBA

HBD

98.2

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	C22H17N3O3
MW	371.40
Aromatic Rings	4
Heavy Atoms	28
NP-Likeness	-0.49

Activity Summary

Ki 38 meas. best 7.8

IC50 1 meas. best 6.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.8	7.8	15.8	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.2	7.2	63.1	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	7.0	7.0	100.0	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.7	6.7	199.5	1
Protein kinase C delta type CHEMBL2996	Ki	6.6	6.6	251.2	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	6.4	6.4	398.1	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	6.3	6.3	501.2	1
Calpain-1 catalytic subunit CHEMBL3891	IC50	6.3	6.3	500.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.1	6.1	794.3	1
Ribosomal protein S6 kinase alpha-4 CHEMBL3125	Ki	6.1	6.1	794.3	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.0	6.0	1000.0	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.0	6.0	1000.0	1
Protein-tyrosine kinase 2-beta CHEMBL5469	Ki	6.0	6.0	1000.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	6.0	6.0	1000.0	1
NT-3 growth factor receptor CHEMBL5608	Ki	5.9	5.9	1258.9	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	5.9	5.9	1258.9	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	5.9	5.9	1258.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	5.9	5.9	1258.9	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	5.8	5.8	1584.9	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	5.8	5.8	1584.9	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.7	5.7	1995.3	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.7	5.7	1995.3	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.7	5.7	1995.3	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.5	5.5	3162.3	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.5	5.5	3162.3	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.5	5.5	3162.3	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	5.5	5.5	3162.3	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	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
Casein kinase I isoform delta CHEMBL2828	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.3	5.3	5011.9	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.3	5.3	5011.9	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	5.2	5.2	6309.6	1
LIM domain kinase 1 CHEMBL3836	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C delta type	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Interleukin-1 receptor-associated kinase 1	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calpain-1 catalytic subunit	IC50	=	500.0	nM	6.3	In vitro inhibitory activity against human erythrocyte Calpain 1	-
Ribosomal protein S6 kinase alpha-5	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 3	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-4	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein-tyrosine kinase 2-beta	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NT-3 growth factor receptor	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 1	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.1016/0960-894X(95)00041-Q	Calpain-1 catalytic subunit	1

Data from ChEMBL 36 via Core Engine