Compound Detail

CHEMBL1998121

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NCCC(C(=O)Nc1ccc2[nH]ncc2c1)c1ccc(Cl)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1998121
Phase	Preclinical
Structure Type	MOL
InChI Key	XYZNKCSDQRKAFR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

363.2

MW (Da)

3.94

ALogP

HBA

HBD

83.8

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H16Cl2N4O
MW	363.25
Aromatic Rings	3
Heavy Atoms	24
NP-Likeness	-1.44

Activity Summary

Ki 79 meas. best 9.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	9.0	9.0	1.0	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	8.9	8.9	1.3	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	8.7	8.7	2.0	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	8.4	8.4	4.0	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	8.4	8.4	4.0	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	8.3	8.3	5.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	8.3	8.3	5.0	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	8.0	8.0	10.0	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	8.0	8.0	10.0	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	7.7	7.7	19.9	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	7.7	7.7	19.9	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	7.7	7.7	19.9	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	7.7	7.7	19.9	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	7.6	7.6	25.1	1
cGMP-dependent protein kinase 2 CHEMBL2896	Ki	7.4	7.4	39.8	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	7.3	7.3	50.1	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	7.3	7.3	50.1	1
Aurora kinase B CHEMBL2185	Ki	7.0	7.0	100.0	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	7.0	7.0	100.0	1
Death-associated protein kinase 3 CHEMBL2468	Ki	7.0	7.0	100.0	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	7.0	7.0	100.0	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	6.9	6.9	125.9	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.9	6.9	125.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.9	6.9	125.9	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	6.8	6.8	158.5	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.7	6.7	199.5	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	6.7	6.7	199.5	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	6.7	6.7	199.5	1
Protein kinase C delta type CHEMBL2996	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.5	6.5	316.2	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	6.4	6.4	398.1	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	6.3	6.3	501.2	1
Protein kinase C iota type CHEMBL2598	Ki	6.3	6.3	501.2	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	6.2	6.2	631.0	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	6.2	6.2	631.0	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	6.2	6.2	631.0	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.1	6.1	794.3	1
Testis-specific serine/threonine-protein kinase 1 CHEMBL6003	Ki	6.1	6.1	794.3	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	6.1	6.1	794.3	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.1	6.1	794.3	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	6.1	6.1	794.3	1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	Ki	6.1	6.1	794.3	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	6.1	6.1	794.3	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	=	1.0	nM	9.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 1	Ki	=	1.259	nM	8.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	1.995	nM	8.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-gamma serine/threonine-protein kinase	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-alpha serine/threonine-protein kinase	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Sgk2	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-beta serine/threonine-protein kinase	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 2	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP/microtubule affinity-regulating kinase 3	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MARK2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk2	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine