Compound Detail

CHEMBL377408

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CCOc1nc(C(=O)NCc2ccccc2S(N)(=O)=O)cc(N)c1C#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL377408
Phase	Preclinical
Structure Type	MOL
InChI Key	FTIAKTLRFKSDFR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

375.4

MW (Da)

0.51

ALogP

HBA

HBD

161.2

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H17N5O4S
MW	375.41
Aromatic Rings	2
Heavy Atoms	26
NP-Likeness	-1.75

Activity Summary

Ki 22 meas. best 9.1

IC50 4 meas. best 7.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 10 CHEMBL2637	Ki	9.1	9.1	0.8	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	8.4	8.4	4.0	1
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	7.92	7.92	12.0	1
Mitogen-activated protein kinase 10 CHEMBL2637	IC50	7.43	7.43	37.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	7.28	7.28	53.0	1
c-Jun N-terminal kinase, JNK CHEMBL2096667	IC50	6.96	6.96	110.0	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.8	6.8	158.5	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	6.7	6.7	199.5	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.1	6.1	794.3	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.0	6.0	1000.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	5.8	5.8	1584.9	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.6	5.6	2511.9	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.6	5.6	2511.9	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	5.6	5.6	2511.9	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	5.5	5.5	3162.3	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.5	5.5	3162.3	1
Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896	Ki	5.4	5.4	3981.1	1
MAP/microtubule affinity-regulating kinase 4 CHEMBL5754	Ki	5.4	5.4	3981.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	5.3	5.3	5011.9	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.2	5.2	6309.6	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	5.1	5.1	7943.3	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	4000.0	ng.hr.mL-1	Rattus norvegicus
Cmax	3516.16	nM	Rattus norvegicus
F	54.7	%	Rattus norvegicus
T1/2	2.2	hr	Rattus norvegicus
T1/2	1.0	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 10	Ki	=	0.7943	nM	9.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 9	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	IC50	=	12.0	nM	7.92	Inhibition of JNK1	16854050
Mitogen-activated protein kinase 10	IC50	=	37.0	nM	7.43	Inhibition of JNK3	16854050
Mitogen-activated protein kinase 9	IC50	=	53.0	nM	7.28	Inhibition of JNK2	16854050
c-Jun N-terminal kinase, JNK	IC50	=	110.0	nM	6.96	Inhibition of cJun phosphorylation in HepG2 cells	16854050
Maternal embryonic leucine zipper kinase	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 1	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D2	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	794.33	nM	6.1	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...	-
Tyrosine-protein kinase Blk	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform delta	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor TYRO3	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	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
16854050	10.1021/jm060465l	Rattus norvegicus	4
16854050	10.1021/jm060465l	Liver microsomes	1
16854050	10.1021/jm060465l	Mitogen-activated protein kinase 10	1
16854050	10.1021/jm060465l	c-Jun N-terminal kinase, JNK	1
16854050	10.1021/jm060465l	Mitogen-activated protein kinase 9	1
16854050	10.1021/jm060465l	Mitogen-activated protein kinase 8	1

Data from ChEMBL 36 via Core Engine