Compound Detail

CHEMBL2002479

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NCCCOc1cc2c(c(-c3ccc(Nc4nc5ccc(Cl)cc5o4)cc3)c1)CNC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2002479
Phase	Preclinical
Structure Type	MOL
InChI Key	KXPWWMPXNUOYOH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

448.9

MW (Da)

4.86

ALogP

HBA

HBD

102.4

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H21ClN4O3
MW	448.91
Aromatic Rings	4
Heavy Atoms	32
NP-Likeness	-0.64

Activity Summary

Ki 72 meas. best 7.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	7.4	7.4	39.8	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.3	7.3	50.1	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.2	7.2	63.1	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	7.1	7.1	79.4	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	7.0	7.0	100.0	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
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.8	6.8	158.5	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.7	6.7	199.5	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	6.5	6.5	316.2	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	6.5	6.5	316.2	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	6.4	6.4	398.1	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.4	6.4	398.1	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	6.3	6.3	501.2	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	6.3	6.3	501.2	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.3	6.3	501.2	1
SRSF protein kinase 1 CHEMBL4375	Ki	6.2	6.2	631.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	6.2	6.2	631.0	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	6.2	6.2	631.0	1
Protein kinase C gamma type CHEMBL2938	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Ki	6.0	6.0	1000.0	1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	Ki	6.0	6.0	1000.0	1
Calcium/calmodulin-dependent protein kinase type 1 CHEMBL2493	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	5.8	5.8	1584.9	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	5.7	5.7	1995.3	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.6	5.6	2511.9	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	5.6	5.6	2511.9	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.6	5.6	2511.9	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.6	5.6	2511.9	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	5.5	5.5	3162.3	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	5.5	5.5	3162.3	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	5.5	5.5	3162.3	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.5	5.5	3162.3	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.5	5.5	3162.3	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.4	5.4	3981.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	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...	-
Serine/threonine-protein kinase D3	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...	-
Dual specificity protein kinase CLK2	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-2	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 1	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP/microtubule affinity-regulating kinase 3	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-beta serine/threonine-protein kinase	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-1	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 3	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
SRSF protein kinase 1	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine