Compound Detail

CHEMBL1966204

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O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1ccc(F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1966204
Phase	Preclinical
Structure Type	MOL
InChI Key	XZONYYFHQICDAM-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	-1.91

Activity Summary

Ki 26 meas. best 9.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	9.1	9.1	0.8	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	8.2	8.2	6.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	7.9	7.9	12.6	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	7.9	7.9	12.6	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	7.9	7.9	12.6	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	7.9	7.9	12.6	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	7.6	7.6	25.1	1
Cyclin-dependent kinase 7 CHEMBL3055	Ki	7.6	7.6	25.1	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	7.6	7.6	25.1	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	7.3	7.3	50.1	1
Death-associated protein kinase 3 CHEMBL2468	Ki	7.3	7.3	50.1	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.1	7.1	79.4	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	6.9	6.9	125.9	1
Casein kinase I isoform alpha CHEMBL2793	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	6.8	6.8	158.5	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.0	6.0	1000.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	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 kinase kinase kinase 2 CHEMBL5330	Ki	5.7	5.7	1995.3	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	5.7	5.7	1995.3	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	5.7	5.7	1995.3	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	5.5	5.5	3162.3	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	=	0.7943	nM	9.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 7	Ki	=	25.12	nM	7.6	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...	-
Maternal embryonic leucine zipper kinase	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 9	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PAK 4	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform alpha	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK3	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine