Compound Detail

CHEMBL1978099

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CNC(=O)COc1ccc(Nc2nc(Nc3ccc(C)c(S(N)(=O)=O)c3)ncc2F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1978099
Phase	Preclinical
Structure Type	MOL
InChI Key	RTDSHUGNRVXRHN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

460.5

MW (Da)

2.18

ALogP

HBA

HBD

148.3

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	C20H21FN6O4S
MW	460.49
Aromatic Rings	3
Heavy Atoms	32
NP-Likeness	-1.88

Activity Summary

Ki 79 meas. best 7.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aurora kinase A CHEMBL4722	Ki	7.8	7.8	15.8	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.8	7.8	15.8	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	7.7	7.7	19.9	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	7.6	7.6	25.1	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	7.4	7.4	39.8	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	7.3	7.3	50.1	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	7.2	7.2	63.1	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	7.2	7.2	63.1	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	7.1	7.1	79.4	1
Aurora kinase B CHEMBL2185	Ki	7.1	7.1	79.4	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	7.1	7.1	79.4	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	7.0	7.0	100.0	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	7.0	7.0	100.0	1
Megakaryocyte-associated tyrosine-protein kinase CHEMBL4175	Ki	6.9	6.9	125.9	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	6.8	6.8	158.5	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	6.7	6.7	199.5	1
Protein-tyrosine kinase 2-beta CHEMBL5469	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	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 Chk2 CHEMBL2527	Ki	6.6	6.6	251.2	1
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	6.6	6.6	251.2	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	6.6	6.6	251.2	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	6.6	6.6	251.2	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	6.5	6.5	316.2	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.5	6.5	316.2	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.5	6.5	316.2	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	6.5	6.5	316.2	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.4	6.4	398.1	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	6.4	6.4	398.1	1
Insulin receptor CHEMBL1981	Ki	6.3	6.3	501.2	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	6.2	6.2	631.0	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.2	6.2	631.0	1
Epidermal growth factor receptor CHEMBL203	Ki	6.2	6.2	631.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	6.2	6.2	631.0	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	Ki	6.2	6.2	631.0	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	6.1	6.1	794.3	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.1	6.1	794.3	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	6.1	6.1	794.3	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	6.0	6.0	1000.0	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	6.0	6.0	1000.0	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	6.0	6.0	1000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aurora kinase A	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor TYRO3	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Non-receptor tyrosine-protein kinase TYK2	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 9	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Megakaryocyte-associated tyrosine-protein kinase	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase ROS	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ITK/TSK	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein-tyrosine kinase 2-beta	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine