Compound Detail

CHEMBL209534

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CCOc1nc(C(=O)NCc2cccnc2)cc(N)c1C#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL209534
Phase	Preclinical
Structure Type	MOL
InChI Key	SZBUKBINUVLFEL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

297.3

MW (Da)

1.26

ALogP

HBA

HBD

113.9

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 8.1

IC50 3 meas. best 7.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	8.1	8.1	7.9	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	7.7	7.7	19.9	1
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	7.58	7.58	26.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	7.39	7.39	41.0	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	6.5	6.5	316.2	1
c-Jun N-terminal kinase, JNK CHEMBL2096667	IC50	5.92	5.92	1200.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.8	5.8	1584.9	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.3	5.3	5011.9	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	5.1	5.1	7943.3	1

Parameter	Value	Units	Species
AUC	3800.0	ng.hr.mL-1	Rattus norvegicus
Cmax	9821.07	nM	Rattus norvegicus
F	32.7	%	Rattus norvegicus
T1/2	0.5	hr	Rattus norvegicus
T1/2	0.08333	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 8	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 9	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	IC50	=	26.0	nM	7.58	Inhibition of JNK1	16854050
Mitogen-activated protein kinase 9	IC50	=	41.0	nM	7.39	Inhibition of JNK2	16854050
Mitogen-activated protein kinase 1	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
c-Jun N-terminal kinase, JNK	IC50	=	1200.0	nM	5.92	Inhibition of cJun phosphorylation in HepG2 cells	16854050
Macrophage colony-stimulating factor 1 receptor	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...	-
Casein kinase I isoform delta	Ki	=	5011.87	nM	5.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	7943.28	nM	5.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

PubMed	DOI	Target Context	# Activities
16854050	10.1021/jm060465l	Rattus norvegicus	4
16854050	10.1021/jm060465l	Mus musculus	1
16854050	10.1021/jm060465l	Voltage-gated inwardly rectifying potassium channel KCNH2	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