Compound Detail

CHEMBL1969301

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CCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1969301
Phase	Preclinical
Structure Type	MOL
InChI Key	QYGMZFLXMWJYRJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

457.6

MW (Da)

5.50

ALogP

HBA

HBD

91.0

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H31N5O2
MW	457.58
Aromatic Rings	3
Heavy Atoms	34
NP-Likeness	-1.88

Activity Summary

Ki 29 meas. best 7.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	7.8	7.8	15.8	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	7.0	7.0	100.0	1
Aurora kinase B CHEMBL2185	Ki	6.7	6.7	199.5	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	6.7	6.7	199.5	1
Casein kinase I isoform delta CHEMBL2828	Ki	6.7	6.7	199.5	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.4	6.4	398.1	1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	Ki	6.4	6.4	398.1	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	6.3	6.3	501.2	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.3	6.3	501.2	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.1	6.1	794.3	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.0	6.0	1000.0	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	5.9	5.9	1258.9	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.8	5.8	1584.9	1
SRSF protein kinase 1 CHEMBL4375	Ki	5.8	5.8	1584.9	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	5.7	5.7	1995.3	1
Casein kinase I isoform alpha CHEMBL2793	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.7	5.7	1995.3	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.6	5.6	2511.9	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.5	5.5	3162.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	5.4	5.4	3981.1	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.4	5.4	3981.1	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.3	5.3	5011.9	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.3	5.3	5011.9	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Interleukin-1 receptor-associated kinase 1	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Interleukin-1 receptor-associated kinase 4	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform delta	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ITK/TSK	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Nek4	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-3	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-1	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-2	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
SRSF protein kinase 1	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
3-phosphoinositide-dependent protein kinase 1	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PAK 4	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine