Compound Detail

CHEMBL2000429

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CC(C)Oc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3F)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2000429
Phase	Preclinical
Structure Type	MOL
InChI Key	KBFBKKNSHPUFET-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

468.5

MW (Da)

4.35

ALogP

HBA

HBD

97.5

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H26F2N6O2
MW	468.51
Aromatic Rings	4
Heavy Atoms	34
NP-Likeness	-1.26

Activity Summary

Ki 17 meas. best 8.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	8.2	8.2	6.3	1
Casein kinase I isoform delta CHEMBL2828	Ki	8.0	8.0	10.0	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	6.0	6.0	1000.0	1
Casein kinase I isoform alpha CHEMBL2793	Ki	6.0	6.0	1000.0	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.8	5.8	1584.9	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.7	5.7	1995.3	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.7	5.7	1995.3	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.6	5.6	2511.9	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.6	5.6	2511.9	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	5.4	5.4	3981.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 9	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform delta	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase TAO1	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform alpha	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Misshapen-like kinase 1	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 1	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-1	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-2	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D2	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 1	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-3	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine