Compound Detail

CHEMBL2003638

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O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1cccc(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2003638
Phase	Preclinical
Structure Type	MOL
InChI Key	SBFPHSVZEXSHTL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

412.4

MW (Da)

4.26

ALogP

HBA

HBD

88.5

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H17FN6O
MW	412.43
Aromatic Rings	5
Heavy Atoms	31
NP-Likeness	-2.01

Activity Summary

Ki 91 meas. best 9.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	9.3	9.1667	0.5	3
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	8.4	8.4	4.0	1
Casein kinase II subunit alpha CHEMBL3629	Ki	8.2	8.2	6.3	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	8.0	8.0	10.0	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	7.9	7.9	12.6	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	7.9	7.9	12.6	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	7.8	7.8	15.8	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	7.7	7.7	19.9	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	7.7	7.7	19.9	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	7.5	7.5	31.6	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	7.5	7.5	31.6	1
Death-associated protein kinase 3 CHEMBL2468	Ki	7.3	7.3	50.1	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	7.1	7.1	79.4	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	7.1	7.1	79.4	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	7.0	7.0	100.0	1
Cyclin-dependent kinase 7 CHEMBL3055	Ki	7.0	7.0	100.0	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	7.0	7.0	100.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	7.0	7.0	100.0	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	6.9	6.9	125.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	6.9	6.9	125.9	1
Aurora kinase A CHEMBL4722	Ki	6.9	6.9	125.9	1
Mitogen-activated protein kinase 13 CHEMBL2939	Ki	6.9	6.9	125.9	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.8	6.8	158.5	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	6.8	6.8	158.5	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	6.8	6.8	158.5	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	6.7	6.7	199.5	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	6.7	6.7	199.5	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	6.7	6.7	199.5	1
NT-3 growth factor receptor CHEMBL5608	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.7	6.7	199.5	1
Mitogen-activated protein kinase 12 CHEMBL4674	Ki	6.7	6.7	199.5	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	6.6	6.6	251.2	1
Casein kinase I isoform alpha CHEMBL2793	Ki	6.6	6.6	251.2	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	6.6	6.6	251.2	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.5	6.5	316.2	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.5	6.5	316.2	1
MAP kinase-activated protein kinase 2 CHEMBL2208	Ki	6.5	6.5	316.2	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	6.5	6.5	316.2	1
Aurora kinase B CHEMBL2185	Ki	6.5	6.5	316.2	1
Protein kinase C gamma type CHEMBL2938	Ki	6.5	6.5	316.2	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.4	6.4	398.1	1
Testis-specific serine/threonine-protein kinase 1 CHEMBL6003	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	6.3	6.3	501.2	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.3	6.3	501.2	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.3	6.3	501.2	1
Protein kinase C delta type CHEMBL2996	Ki	6.3	6.3	501.2	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	6.3	6.3	501.2	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.3	6.3	501.2	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	6.3	6.3	501.2	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cell division cycle 7-related protein kinase	Ki	=	0.5	nM	9.3	Inhibition Assay: 11 data point. Cdc7 kinase assays were carried out in 25 mM HE...	-
Cell division cycle 7-related protein kinase	Ki	=	0.631	nM	9.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	1.0	nM	9.0	Inhibition Assay: 6 data point. Cdc7 kinase assays were carried out in 25 mM HEP...	-
Casein kinase I isoform gamma-2	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase II subunit alpha	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-1	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk2	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-3	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	31.62	nM	7.5	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...	-
Mitogen-activated protein kinase 1	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Sgk2	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 7	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine