Compound Detail

CHEMBL1993781

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NC(COCc1ccccc1)COc1cncc(C=Cc2ccncc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1993781
Phase	Preclinical
Structure Type	MOL
InChI Key	XFTPNRUQKBIHDT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

361.4

MW (Da)

3.57

ALogP

HBA

HBD

70.3

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H23N3O2
MW	361.45
Aromatic Rings	3
Heavy Atoms	27
NP-Likeness	-0.57

Activity Summary

Ki 32 meas. best 7.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	7.7	7.7	19.9	2
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	7.1	7.1	79.4	2
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.9	6.9	125.9	2
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.8	6.8	158.5	2
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.4	6.4	398.1	2
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.2	6.2	631.0	2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.1	6.1	794.3	2
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.0	6.0	1000.0	1
cGMP-dependent protein kinase 2 CHEMBL2896	Ki	5.9	5.9	1258.9	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	5.9	5.9	1258.9	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.9	5.9	1258.9	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.8	5.8	1584.9	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	5.8	5.8	1584.9	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	5.7	5.7	1995.3	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase D2 CHEMBL4900	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
Protein kinase C delta type CHEMBL2996	Ki	5.2	5.2	6309.6	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	5.2	5.2	6309.6	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.2	5.2	6309.6	1
Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896	Ki	5.1	5.1	7943.3	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	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 1	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 1	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	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	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-alpha serine/threonine-protein kinase	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-interacting serine/threonine-protein kinase 2	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 2	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-5	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine