Compound Detail

CHEMBL1988608

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CC(=O)Nc1cccc(CNc2c(Nc3ccc4[nH]ncc4c3)c(=O)c2=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1988608
Phase	Preclinical
Structure Type	MOL
InChI Key	SHENEEFOURUIBP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

375.4

MW (Da)

2.47

ALogP

HBA

HBD

116.0

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H17N5O3
MW	375.39
Aromatic Rings	4
Heavy Atoms	28
NP-Likeness	-1.47

Activity Summary

Ki 50 meas. best 8.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	8.3	8.3	5.0	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	7.5	7.5	31.6	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	7.3	7.3	50.1	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.3	7.3	50.1	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.2	7.2	63.1	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	7.2	7.2	63.1	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	7.2	7.2	63.1	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	7.1	7.1	79.4	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	7.0	7.0	100.0	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	6.8	6.8	158.5	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	6.7	6.7	199.5	1
Aurora kinase B CHEMBL2185	Ki	6.7	6.7	199.5	1
Protein kinase C delta type CHEMBL2996	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	6.7	6.7	199.5	1
cGMP-dependent protein kinase 2 CHEMBL2896	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.4	6.4	398.1	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.4	6.4	398.1	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	6.2	6.2	631.0	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	6.2	6.2	631.0	1
Protein kinase C gamma type CHEMBL2938	Ki	6.1	6.1	794.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.1	6.1	794.3	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	6.0	6.0	1000.0	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	5.9	5.9	1258.9	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.9	5.9	1258.9	1
Death-associated protein kinase 3 CHEMBL2468	Ki	5.9	5.9	1258.9	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	5.8	5.8	1584.9	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	5.8	5.8	1584.9	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	5.7	5.7	1995.3	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	5.7	5.7	1995.3	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	5.7	5.7	1995.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	5.6	5.6	2511.9	1
Casein kinase II subunit alpha CHEMBL3629	Ki	5.5	5.5	3162.3	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.3	5.3	5011.9	1
Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896	Ki	5.3	5.3	5011.9	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.3	5.3	5011.9	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.2	5.2	6309.6	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	5.1	5.1	7943.3	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.1	5.1	7943.3	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	5.1	5.1	7943.3	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cGMP-dependent protein kinase 1	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MRCK alpha	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Sgk2	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk2	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C delta type	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 2	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine