Compound Detail

CHEMBL1995811

Enter ChEMBL ID:

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

O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1cc(F)ccc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1995811
Phase	Preclinical
Structure Type	MOL
InChI Key	HJYHJYGXRBYDIG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

430.4

MW (Da)

4.40

ALogP

HBA

HBD

88.5

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H16F2N6O
MW	430.42
Aromatic Rings	5
Heavy Atoms	32
NP-Likeness	-2.15

Activity Summary

Ki 33 meas. best 8.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 beta CHEMBL262	Ki	8.7	8.7	2.0	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	8.5	8.5	3.2	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	8.4	8.4	4.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	8.3	8.3	5.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	8.0	8.0	10.0	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	8.0	8.0	10.0	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	7.6	7.6	25.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	7.3	7.3	50.1	1
Death-associated protein kinase 3 CHEMBL2468	Ki	7.3	7.3	50.1	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	7.0	7.0	100.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.9	6.9	125.9	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	6.7	6.7	199.5	1
Cyclin-dependent kinase 7 CHEMBL3055	Ki	6.7	6.7	199.5	1
G protein-coupled receptor kinase 5 CHEMBL5678	Ki	6.6	6.6	251.2	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	6.5	6.5	316.2	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.4	6.4	398.1	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.4	6.4	398.1	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	6.4	6.4	398.1	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	6.3	6.3	501.2	1
Calcium/calmodulin-dependent protein kinase type 1D CHEMBL5073	Ki	6.2	6.2	631.0	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase TBK1 CHEMBL5408	Ki	6.1	6.1	794.3	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	6.0	6.0	1000.0	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	5.9	5.9	1258.9	1
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	Ki	5.9	5.9	1258.9	1
Protein kinase C theta type CHEMBL3920	Ki	5.8	5.8	1584.9	1
Casein kinase I isoform alpha CHEMBL2793	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.7	5.7	1995.3	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	5.7	5.7	1995.3	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.4	5.4	3981.1	1
Activin receptor type-1 CHEMBL5903	Ki	5.4	5.4	3981.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3 beta	Ki	=	1.995	nM	8.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 7	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
G protein-coupled receptor kinase 5	Ki	=	251.19	nM	6.6	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...	-
Cyclin-dependent kinase 9	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type 1D	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine