Compound Detail

CHEMBL2001239

Enter ChEMBL ID:

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

Nc1ncnc(Nc2cc(CNC(=O)C(F)(F)F)c(O)c(-c3ccc(Cl)cc3)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2001239
Phase	Preclinical
Structure Type	MOL
InChI Key	IUUVJFSKAMMCEA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

438.8

MW (Da)

3.40

ALogP

HBA

HBD

126.0

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	C18H14ClF3N6O2
MW	438.80
Aromatic Rings	3
Heavy Atoms	30
NP-Likeness	-1.06

Activity Summary

Ki 68 meas. best 7.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	7.7	7.7	19.9	1
Testis-specific serine/threonine-protein kinase 1 CHEMBL6003	Ki	7.1	7.1	79.4	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	7.0	7.0	100.0	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	7.0	7.0	100.0	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.7	6.7	199.5	1
Epidermal growth factor receptor CHEMBL203	Ki	6.6	6.6	251.2	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	6.3	6.3	501.2	1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	Ki	6.3	6.3	501.2	1
Testis-specific serine/threonine-protein kinase 2 CHEMBL6014	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.2	6.2	631.0	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.2	6.2	631.0	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	6.1	6.1	794.3	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.0	6.0	1000.0	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.8	5.8	1584.9	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	5.8	5.8	1584.9	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	5.8	5.8	1584.9	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase DCLK1 CHEMBL5683	Ki	5.8	5.8	1584.9	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	5.8	5.8	1584.9	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	Ki	5.7	5.7	1995.3	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.7	5.7	1995.3	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.7	5.7	1995.3	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.7	5.7	1995.3	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	5.7	5.7	1995.3	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	5.7	5.7	1995.3	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.6	5.6	2511.9	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.6	5.6	2511.9	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	5.6	5.6	2511.9	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.6	5.6	2511.9	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.6	5.6	2511.9	1
LIM domain kinase 1 CHEMBL3836	Ki	5.5	5.5	3162.3	1
Casein kinase I isoform alpha CHEMBL2793	Ki	5.5	5.5	3162.3	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.5	5.5	3162.3	1
Cyclin-dependent kinase 19 CHEMBL6002	Ki	5.5	5.5	3162.3	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	5.4	5.4	3981.1	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase PAK 1 CHEMBL4600	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.4	5.4	3981.1	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	5.4	5.4	3981.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase Chk2	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Testis-specific serine/threonine-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 Chk1	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D2	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Epidermal growth factor receptor	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Testis-specific serine/threonine-protein kinase 2	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor tyrosine-protein kinase erbB-4	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase SYK	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase BTK	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fer	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
STE20-like serine/threonine-protein kinase	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-5	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PAK 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