Compound Detail

CHEMBL2005509

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CNC(=O)NC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2005509
Phase	Preclinical
Structure Type	MOL
InChI Key	ZGGIYFOLDBTZIL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

399.9

MW (Da)

3.33

ALogP

HBA

HBD

107.6

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H22ClN7O
MW	399.89
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-1.29

Activity Summary

Ki 27 meas. best 9.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	9.8	9.8	0.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	8.6	8.6	2.5	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	8.5	8.5	3.2	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	8.3	8.3	5.0	1
Misshapen-like kinase 1 CHEMBL5518	Ki	8.2	8.2	6.3	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	8.2	8.2	6.3	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	8.0	8.0	10.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	7.9	7.9	12.6	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	7.8	7.8	15.8	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	7.8	7.8	15.8	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.6	7.6	25.1	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	7.6	7.6	25.1	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	7.6	7.6	25.1	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	7.5	7.5	31.6	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	7.5	7.5	31.6	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	7.5	7.5	31.6	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	7.4	7.4	39.8	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	7.3	7.3	50.1	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	7.3	7.3	50.1	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	7.2	7.2	63.1	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	7.0	7.0	100.0	1
Cyclin-dependent kinase 7 CHEMBL3055	Ki	7.0	7.0	100.0	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	6.9	6.9	125.9	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.4	6.4	398.1	1
Casein kinase I isoform alpha CHEMBL2793	Ki	6.2	6.2	631.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cell division cycle 7-related protein kinase	Ki	=	0.1585	nM	9.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	2.512	nM	8.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 9	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Misshapen-like kinase 1	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PAK 4	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 3	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine