Compound Detail

CHEMBL2007044

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CCN(CC)CC#Cc1ccc2c(c1)-c1[nH]nc(-c3ccc(C#N)nc3)c1C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2007044
Phase	Preclinical
Structure Type	MOL
InChI Key	NLDZIKOJZCTRAZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

367.5

MW (Da)

3.61

ALogP

HBA

HBD

68.6

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H21N5
MW	367.46
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-1.05

Activity Summary

Ki 17 meas. best 8.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	8.5	8.5	3.2	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	7.3	7.3	50.1	1
Aurora kinase B CHEMBL2185	Ki	6.4	6.4	398.1	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.4	6.4	398.1	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.3	6.3	501.2	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.9	5.9	1258.9	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.6	5.6	2511.9	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	5.6	5.6	2511.9	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	Ki	5.6	5.6	2511.9	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.5	5.5	3162.3	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	5.3	5.3	5011.9	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.2	5.2	6309.6	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase Chk1	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	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	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MARK2	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP/microtubule affinity-regulating kinase 3	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-alpha serine/threonine-protein kinase	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 3	Ki	=	5011.87	nM	5.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK1	Ki	=	5011.87	nM	5.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	6309.57	nM	5.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	6309.57	nM	5.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-beta serine/threonine-protein kinase	Ki	=	7943.28	nM	5.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine