Compound Detail

CHEMBL1996979

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O=C(Nc1cnc2[nH]cc(-c3ccccc3)c2c1)c1c(F)cccc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1996979
Phase	Preclinical
Structure Type	MOL
InChI Key	UUWNXFJBBYAMDT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

349.3

MW (Da)

4.76

ALogP

HBA

HBD

57.8

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H13F2N3O
MW	349.34
Aromatic Rings	4
Heavy Atoms	26
NP-Likeness	-1.44

Activity Summary

Ki 78 meas. best 8.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	8.5	8.5	3.2	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	8.5	8.5	3.2	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	8.0	8.0	10.0	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	7.9	7.9	12.6	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	7.8	7.8	15.8	1
NT-3 growth factor receptor CHEMBL5608	Ki	7.5	7.5	31.6	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	7.5	7.5	31.6	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	7.3	7.3	50.1	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	7.2	7.2	63.1	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.2	7.2	63.1	1
Protein-tyrosine kinase 6 CHEMBL4601	Ki	7.1	7.1	79.4	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	6.9	6.9	125.9	1
Tyrosine-protein kinase Srms CHEMBL5703	Ki	6.9	6.9	125.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.7	6.7	199.5	1
Epidermal growth factor receptor CHEMBL203	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	6.6	6.6	251.2	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	6.5	6.5	316.2	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.4	6.4	398.1	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	6.4	6.4	398.1	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	6.3	6.3	501.2	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	6.3	6.3	501.2	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	6.3	6.3	501.2	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.2	6.2	631.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	6.2	6.2	631.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.2	6.2	631.0	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	6.2	6.2	631.0	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.2	6.2	631.0	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.2	6.2	631.0	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.1	6.1	794.3	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	6.1	6.1	794.3	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	6.1	6.1	794.3	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.1	6.1	794.3	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	6.0	6.0	1000.0	1
Testis-specific serine/threonine-protein kinase 1 CHEMBL6003	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	6.0	6.0	1000.0	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	6.0	6.0	1000.0	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.0	6.0	1000.0	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	5.9	5.9	1258.9	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	5.9	5.9	1258.9	1
Casein kinase II subunit alpha CHEMBL3629	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase Fes/Fps CHEMBL5455	Ki	5.9	5.9	1258.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase Fyn	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase Src	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NT-3 growth factor receptor	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein-tyrosine kinase 6	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Srms	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase BTK	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Epidermal growth factor receptor	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Misshapen-like kinase 1	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase 20	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine