Compound Detail

CHEMBL2000832

Enter ChEMBL ID:

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

COc1cc(-c2ccc3c(c2)Nc2ccc(C(=O)NCc4cccc(F)c4)cc2NC3=O)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2000832
Phase	Preclinical
Structure Type	MOL
InChI Key	OLVBAUVSICCWEJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

483.5

MW (Da)

5.45

ALogP

HBA

HBD

99.7

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C28H22FN3O4
MW	483.50
Aromatic Rings	4
Heavy Atoms	36
NP-Likeness	-0.82

Activity Summary

Ki 81 meas. best 7.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 5 CHEMBL4036	Ki	7.6	7.6	25.1	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	7.5	7.5	31.6	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	7.2	7.2	63.1	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	7.1	7.1	79.4	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	7.0	7.0	100.0	1
PAS domain-containing serine/threonine-protein kinase CHEMBL6054	Ki	6.9	6.9	125.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	6.7	6.7	199.5	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	6.7	6.7	199.5	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.6	6.6	251.2	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.6	6.6	251.2	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	6.6	6.6	251.2	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Ki	6.5	6.5	316.2	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	6.5	6.5	316.2	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	6.5	6.5	316.2	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	6.5	6.5	316.2	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.4	6.4	398.1	1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	Ki	6.4	6.4	398.1	1
MAP kinase-activated protein kinase 5 CHEMBL3094	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	6.3	6.3	501.2	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	6.3	6.3	501.2	1
Epidermal growth factor receptor CHEMBL203	Ki	6.3	6.3	501.2	1
Aurora kinase B CHEMBL2185	Ki	6.2	6.2	631.0	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	6.2	6.2	631.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	6.2	6.2	631.0	1
NT-3 growth factor receptor CHEMBL5608	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase TBK1 CHEMBL5408	Ki	6.2	6.2	631.0	1
Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896	Ki	6.1	6.1	794.3	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	6.1	6.1	794.3	1
Testis-specific serine/threonine-protein kinase 2 CHEMBL6014	Ki	6.1	6.1	794.3	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	6.0	6.0	1000.0	1
Aurora kinase A CHEMBL4722	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.0	6.0	1000.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	5.9	5.9	1258.9	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	Ki	5.9	5.9	1258.9	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase 12 CHEMBL4674	Ki	5.8	5.8	1584.9	1
MAP kinase-activated protein kinase 3 CHEMBL4670	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	5.8	5.8	1584.9	1
Calcium/calmodulin-dependent protein kinase type 1 CHEMBL2493	Ki	5.8	5.8	1584.9	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	5.8	5.8	1584.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 5	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase TAO1	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk1	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
PAS domain-containing serine/threonine-protein kinase	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase SYK	Ki	=	199.53	nM	6.7	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...	-
Interleukin-1 receptor-associated kinase 4	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-5	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase ROS	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-2	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK3	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine