Compound Detail

CHEMBL1990288

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CC(Nc1nccc(-c2c(-c3ccc(F)cc3)nc3occn23)n1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1990288
Phase	Preclinical
Structure Type	MOL
InChI Key	XBAIEEJJCJHBDL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

399.4

MW (Da)

5.36

ALogP

HBA

HBD

68.2

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H18FN5O
MW	399.43
Aromatic Rings	5
Heavy Atoms	30
NP-Likeness	-1.28

Activity Summary

Ki 46 meas. best 8.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Casein kinase I isoform delta CHEMBL2828	Ki	8.3	8.15	5.0	2
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	7.5	7.1	31.6	2
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	7.4	7.3	39.8	2
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	7.2	6.75	63.1	2
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.7	6.45	199.5	2
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.7	6.7	199.5	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	6.7	6.7	199.5	2
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	6.6	6.45	251.2	2
Casein kinase I isoform alpha CHEMBL2793	Ki	6.6	6.35	251.2	2
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.6	6.3	251.2	2
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	6.5	6.0	316.2	2
Tyrosine-protein kinase FRK CHEMBL4223	Ki	6.4	6.4	398.1	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.3	6.1	501.2	2
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.2	5.75	631.0	2
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.2	6.2	631.0	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	6.1	5.95	794.3	2
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.0	5.75	1000.0	2
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	5.9	5.9	1258.9	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	5.8	5.8	1584.9	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	5.6	5.6	2511.9	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	5.6	5.6	2511.9	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.5	5.35	3162.3	2
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.5	5.5	3162.3	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	5.5	5.5	3162.3	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.5	5.5	3162.3	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	5.5	5.5	3162.3	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	5.4	5.4	3981.1	1
Mitogen-activated protein kinase 13 CHEMBL2939	Ki	5.4	5.4	3981.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	5.2	5.2	6309.6	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	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	=	5.012	nM	8.3	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...	-
Casein kinase I isoform gamma-3	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 9	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 9	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	63.1	nM	7.2	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...	-
Mitogen-activated protein kinase 8	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-3	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform alpha	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D2	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-2	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase TAO1	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-2	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Misshapen-like kinase 1	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine