Compound Detail

CHEMBL316264

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Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL316264
Phase	Preclinical
Structure Type	MOL
InChI Key	UPYHVTCMTMZKAX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

333.3

MW (Da)

5.08

ALogP

HBA

HBD

41.6

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H13F2N3
MW	333.34
Aromatic Rings	4
Heavy Atoms	25
NP-Likeness	-1.05

Activity Summary

Ki 10 meas. best 7.2

IC50 3 meas. best 7.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Casein kinase I isoform delta CHEMBL2828	Ki	7.2	7.2	63.1	1
Glucagon receptor CHEMBL1985	IC50	7.0	6.35	100.0	2
MAP kinase p38 CHEMBL2094115	IC50	7.0	7.0	100.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	6.3	6.3	501.2	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.2	6.2	631.0	1
Casein kinase I isoform alpha CHEMBL2793	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	6.2	6.2	631.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.0	6.0	1000.0	1
Protein-tyrosine kinase 6 CHEMBL4601	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.5	5.5	3162.3	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	5.4	5.4	3981.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Casein kinase I isoform delta	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase p38	IC50	=	100.0	nM	7.0	Binding affinity towards human Mitogen-activated protein kinase p38 expressed as...	11549467
Glucagon receptor	IC50	=	100.0	nM	7.0	Inhibition of human glucagon receptor expressed in CHO cell membranes by radioli...	-
Mitogen-activated protein kinase 9	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform alpha	Ki	=	630.96	nM	6.2	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...	-
Serine/threonine-protein kinase D3	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glucagon receptor	IC50	=	2000.0	nM	5.7	Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as...	11549467
Protein-tyrosine kinase 6	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D2	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
11549467	10.1016/s0960-894x(01)00498-x	Glucagon receptor	1
11549467	10.1016/s0960-894x(01)00498-x	MAP kinase p38	1
-	10.1007/s00044-013-0869-9	Glucagon receptor	1

Data from ChEMBL 36 via Core Engine