Compound Detail

CHEMBL1977135

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O=C(NCc1ccccc1)c1ccc(-c2ccncc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1977135
Phase	Preclinical
Structure Type	MOL
InChI Key	SYSUZXPGQXEWCZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

288.4

MW (Da)

3.68

ALogP

HBA

HBD

42.0

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H16N2O
MW	288.35
Aromatic Rings	3
Heavy Atoms	22
NP-Likeness	-1.12

Activity Summary

Ki 21 meas. best 8.1

IC50 3 meas. best 6.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	8.1	8.1	7.9	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.7	7.7	19.9	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	7.0	7.0	100.0	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	7.0	7.0	100.0	1
Rho-associated protein kinase 2 CHEMBL2973	IC50	6.92	6.92	120.0	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.8	6.8	158.5	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.7	6.7	199.5	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	6.5	6.5	316.2	1
cGMP-dependent protein kinase 2 CHEMBL2896	Ki	6.3	6.3	501.2	1
Rho-associated protein kinase 1 CHEMBL3231	IC50	6.26	6.26	550.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.2	6.2	631.0	1
Unchecked CHEMBL612545	IC50	6.03	6.03	940.0	1
Protein kinase C delta type CHEMBL2996	Ki	5.9	5.9	1258.9	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	5.9	5.9	1258.9	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	5.9	5.9	1258.9	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.6	5.6	2511.9	1
Protein kinase C gamma type CHEMBL2938	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	5.5	5.5	3162.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	5.4	5.4	3981.1	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	5.3	5.3	5011.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.3	5.3	5011.9	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.1	5.1	7943.3	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.0	5.0	10000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 1	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	IC50	=	120.0	nM	6.92	Inhibition of GST-fused human recombinant ROCK2 (11 to 552 residues) expressed i...	30384606
Serine/threonine-protein kinase N2	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-5	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 2	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	IC50	=	550.0	nM	6.26	Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system u...	30384606
Dual specificity protein kinase CLK4	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Unchecked	IC50	=	940.0	nM	6.03	Inhibition of PKA (unknown origin)	30384606
Protein kinase C delta type	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 1	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Sgk2	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C gamma type	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	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
30384606	10.1021/acs.jmedchem.8b01098	Unchecked	2
30384606	10.1021/acs.jmedchem.8b01098	Rho-associated protein kinase 1	1
30384606	10.1021/acs.jmedchem.8b01098	Rho-associated protein kinase 2	1

Data from ChEMBL 36 via Core Engine