Compound Detail

CHEMBL17370

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CSc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL17370
Phase	Preclinical
Structure Type	MOL
InChI Key	ZPXPEKQMLOAPLT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

361.4

MW (Da)

5.67

ALogP

HBA

HBD

41.6

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H16FN3S
MW	361.45
Aromatic Rings	4
Heavy Atoms	26
NP-Likeness	-1.36

Activity Summary

Ki 22 meas. best 7.6

IC50 7 meas. best 6.93

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Casein kinase I isoform delta CHEMBL2828	Ki	7.6	7.6	25.1	1
Glucagon receptor CHEMBL1985	IC50	6.93	6.5167	117.2	3
Mitogen-activated protein kinase 14 CHEMBL260	IC50	6.93	6.93	117.0	1
MAP kinase p38 CHEMBL2094115	IC50	6.92	6.92	120.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.8	6.8	158.5	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	6.4	6.4	398.1	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	6.4	6.4	398.1	1
Casein kinase I isoform alpha CHEMBL2793	Ki	6.3	6.3	501.2	1
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215	IC50	6.24	6.24	580.0	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	6.1	6.1	794.3	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.0	6.0	1000.0	1
Megakaryocyte-associated tyrosine-protein kinase CHEMBL4175	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.8	5.8	1584.9	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	Ki	5.7	5.7	1995.3	1
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312	IC50	5.57	5.57	2700.0	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	5.5	5.5	3162.3	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.5	5.5	3162.3	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.5	5.5	3162.3	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	5.4	5.4	3981.1	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.3	5.3	5011.9	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.3	5.3	5011.9	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.2	5.2	6309.6	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	5.1	5.1	7943.3	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	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	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glucagon receptor	IC50	=	117.22	nM	6.93	Antagonist activity at human glucagon receptor	-
Mitogen-activated protein kinase 14	IC50	=	117.0	nM	6.93	Inhibitory activity against p38-alpha kinase	10201821
MAP kinase p38	IC50	=	120.0	nM	6.92	Binding affinity towards human Mitogen-activated protein kinase p38 expressed as...	11549467
Glycogen synthase kinase-3 beta	Ki	=	158.49	nM	6.8	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...	-
Mitogen-activated protein kinase 9	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glucagon receptor	IC50	=	490.0	nM	6.31	Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as...	11549467
Glucagon receptor	IC50	=	490.0	nM	6.31	Binding affinity determined by reduction in binding of 125 I-glucagon to the hum...	10201821
Casein kinase I isoform alpha	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	580.0	nM	6.24	Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human m...	-
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...	-
Serine/threonine-protein kinase D3	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Megakaryocyte-associated tyrosine-protein kinase	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D2	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor tyrosine-protein kinase erbB-4	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	2700.0	nM	5.57	Inhibitory activity against 5-lipoxygenase enzyme from RBL-1 cells	-
Glycogen synthase kinase-3 alpha	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.1016/0960-894X(95)00189-Z	Polyunsaturated fatty acid 5-lipoxygenase	2
11549467	10.1016/s0960-894x(01)00498-x	Glucagon receptor	1
11549467	10.1016/s0960-894x(01)00498-x	MAP kinase p38	1
10201821	10.1016/s0960-894x(99)00081-5	Glucagon receptor	1
10201821	10.1016/s0960-894x(99)00081-5	Mitogen-activated protein kinase 14	1
-	10.1007/s00044-013-0801-3	Glucagon receptor	1
-	10.6019/CHEMBL3301361	No relevant target	1

Data from ChEMBL 36 via Core Engine