Compound Detail

CHEMBL1979554

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O=c1c(NCc2ccc(Cl)cc2Cl)c(Nc2ccc3[nH]ncc3c2)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1979554
Phase	Preclinical
Structure Type	MOL
InChI Key	LOCWELCIOZHZHE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

387.2

MW (Da)

3.82

ALogP

HBA

HBD

86.9

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H12Cl2N4O2
MW	387.23
Aromatic Rings	4
Heavy Atoms	26
NP-Likeness	-1.63

Activity Summary

Ki 15 meas. best 8.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	Ki	8.5	8.5	3.2	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	7.9	7.9	12.6	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	7.8	7.8	15.8	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	7.4	7.4	39.8	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	7.4	7.4	39.8	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	7.3	7.3	50.1	1
Protein kinase C delta type CHEMBL2996	Ki	7.0	7.0	100.0	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	7.0	7.0	100.0	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.8	6.8	158.5	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.4	6.4	398.1	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase PAK 1 CHEMBL4600	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.3	5.3	5011.9	1
Aurora kinase B CHEMBL2185	Ki	5.2	5.2	6309.6	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	5.2	5.2	6309.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk2	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	50.12	nM	7.3	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...	-
Protein kinase C delta type	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	158.49	nM	6.8	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...	-
Glycogen synthase kinase-3 alpha	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PAK 1	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D2	Ki	=	5011.87	nM	5.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	6309.57	nM	5.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Interleukin-1 receptor-associated kinase 4	Ki	=	6309.57	nM	5.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine