Compound Detail

CHEMBL1982383

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CC(C)(CO)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3c(CCN)nccn23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1982383
Phase	Preclinical
Structure Type	MOL
InChI Key	UTMRCMCLMBDPNW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

435.5

MW (Da)

2.92

ALogP

HBA

HBD

114.2

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H26FN7O
MW	435.51
Aromatic Rings	4
Heavy Atoms	32
NP-Likeness	-0.90

Activity Summary

Ki 18 meas. best 8.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Casein kinase I isoform delta CHEMBL2828	Ki	8.1	8.1	7.9	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	6.7	6.7	199.5	1
Casein kinase I isoform alpha CHEMBL2793	Ki	6.7	6.7	199.5	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.5	6.5	316.2	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	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
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.1	6.1	794.3	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	6.1	6.1	794.3	1
Aurora kinase B CHEMBL2185	Ki	6.0	6.0	1000.0	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	5.9	5.9	1258.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.7	5.7	1995.3	1
Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896	Ki	5.4	5.4	3981.1	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.3	5.3	5011.9	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.1	5.1	7943.3	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Casein kinase I isoform delta	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 9	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform alpha	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-2	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-3	Ki	=	1258.93	nM	5.9	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...	-
Tyrosine-protein kinase Lck	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D2	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Lymphokine-activated killer T-cell-originated protein kinase	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Misshapen-like kinase 1	Ki	=	5011.87	nM	5.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	7943.28	nM	5.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
STE20-like serine/threonine-protein kinase	Ki	=	7943.28	nM	5.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine