Compound Detail

CHEMBL1981079

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NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1981079
Phase	Preclinical
Structure Type	MOL
InChI Key	QAJPIJHWTGPUNZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

331.7

MW (Da)

2.61

ALogP

HBA

HBD

110.7

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H11ClFN5O
MW	331.74
Aromatic Rings	3
Heavy Atoms	23
NP-Likeness	-1.04

Activity Summary

Ki 51 meas. best 9.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	9.4	9.4	0.4	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	8.2	8.2	6.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	Ki	7.9	7.9	12.6	1
Casein kinase I isoform alpha CHEMBL2793	Ki	7.8	7.8	15.8	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	7.8	7.8	15.8	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	7.6	7.6	25.1	1
Casein kinase I isoform delta CHEMBL2828	Ki	7.6	7.6	25.1	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	7.5	7.5	31.6	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	7.5	7.5	31.6	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	7.5	7.5	31.6	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	7.4	7.4	39.8	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	7.3	7.3	50.1	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	7.2	7.2	63.1	1
Mitogen-activated protein kinase 13 CHEMBL2939	Ki	7.2	7.2	63.1	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	7.1	7.1	79.4	1
Cyclin-dependent kinase 7 CHEMBL3055	Ki	7.1	7.1	79.4	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	7.0	7.0	100.0	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	6.8	6.8	158.5	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	6.8	6.8	158.5	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	6.6	6.6	251.2	1
Mitogen-activated protein kinase 12 CHEMBL4674	Ki	6.6	6.6	251.2	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.5	6.5	316.2	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.4	6.4	398.1	1
Casein kinase II subunit alpha CHEMBL3629	Ki	6.4	6.4	398.1	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	6.4	6.4	398.1	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.4	6.4	398.1	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	6.4	6.4	398.1	1
Protein kinase C delta type CHEMBL2996	Ki	6.4	6.4	398.1	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.1	6.1	794.3	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	6.0	6.0	1000.0	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	5.9	5.9	1258.9	1
Protein kinase C gamma type CHEMBL2938	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	5.6	5.6	2511.9	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	5.5	5.5	3162.3	1
Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896	Ki	5.4	5.4	3981.1	1
Aurora kinase B CHEMBL2185	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	5.4	5.4	3981.1	1
Protein kinase C zeta type CHEMBL3438	Ki	5.2	5.2	6309.6	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.2	5.2	6309.6	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	=	0.3981	nM	9.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 9	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 4	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform alpha	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 3	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform delta	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-3	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-2	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-1	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 13	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-interacting serine/threonine-protein kinase 2	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 7	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine