Compound Detail

CHEMBL1990885

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CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1990885
Phase	Preclinical
Structure Type	MOL
InChI Key	WINHZLLDWRZWRT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

398.5

MW (Da)

3.33

ALogP

HBA

HBD

77.2

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H27FN4O2
MW	398.48
Aromatic Rings	2
Heavy Atoms	29
NP-Likeness	-1.21

Activity Summary

Ki 75 meas. best 9.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	9.0	9.0	1.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	8.8	8.8	1.6	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	8.6	8.6	2.5	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	8.6	8.6	2.5	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	7.9	7.9	12.6	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	7.8	7.8	15.8	1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	Ki	7.8	7.8	15.8	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	7.8	7.8	15.8	1
Cyclin-dependent kinase 7 CHEMBL3055	Ki	7.7	7.7	19.9	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	7.6	7.6	25.1	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	7.6	7.6	25.1	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	7.6	7.6	25.1	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	7.6	7.6	25.1	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	7.5	7.5	31.6	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	7.5	7.5	31.6	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	7.5	7.5	31.6	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	7.4	7.4	39.8	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Ki	7.4	7.4	39.8	1
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	Ki	7.3	7.3	50.1	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	7.2	7.2	63.1	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	7.2	7.2	63.1	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	7.2	7.2	63.1	1
Ribosomal protein S6 kinase alpha-4 CHEMBL3125	Ki	7.2	7.2	63.1	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	7.1	7.1	79.4	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	7.1	7.1	79.4	1
Misshapen-like kinase 1 CHEMBL5518	Ki	7.1	7.1	79.4	1
Casein kinase I isoform delta CHEMBL2828	Ki	7.0	7.0	100.0	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	7.0	7.0	100.0	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	6.9	6.9	125.9	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	6.9	6.9	125.9	1
Tyrosine-protein kinase Fes/Fps CHEMBL5455	Ki	6.9	6.9	125.9	1
Protein-tyrosine kinase 2-beta CHEMBL5469	Ki	6.9	6.9	125.9	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	6.8	6.8	158.5	1
Calcium/calmodulin-dependent protein kinase type II subunit alpha CHEMBL4147	Ki	6.8	6.8	158.5	1
Insulin receptor CHEMBL1981	Ki	6.7	6.7	199.5	1
Testis-specific serine/threonine-protein kinase 1 CHEMBL6003	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase HCK CHEMBL3234	Ki	6.7	6.7	199.5	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	6.7	6.7	199.5	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.6	6.6	251.2	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase SIK2 CHEMBL5699	Ki	6.5	6.5	316.2	1
Focal adhesion kinase 1 CHEMBL2695	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.4	6.4	398.1	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	6.4	6.4	398.1	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.4	6.4	398.1	1
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	6.4	6.4	398.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Platelet-derived growth factor receptor beta	Ki	=	1.0	nM	9.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	1.585	nM	8.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	2.512	nM	8.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	2.512	nM	8.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 7	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage-stimulating protein receptor	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ITK/TSK	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit delta	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk2	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity mitogen-activated protein kinase kinase 1	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit gamma	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity mitogen-activated protein kinase kinase 2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fer	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine