Compound Detail

CHEMBL2006156

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CC(C)N(C(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2006156
Phase	Preclinical
Structure Type	MOL
InChI Key	PBNKREGCQAYWMQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

404.5

MW (Da)

5.80

ALogP

HBA

HBD

84.4

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H24N4O3
MW	404.47
Aromatic Rings	4
Heavy Atoms	30
NP-Likeness	-1.26

Activity Summary

Ki 45 meas. best 6.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase SYK CHEMBL2599	Ki	6.4	6.4	398.1	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	6.3	6.3	501.2	1
MAP kinase-activated protein kinase 5 CHEMBL3094	Ki	6.2	6.2	631.0	1
Aurora kinase B CHEMBL2185	Ki	6.0	6.0	1000.0	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	5.9	5.9	1258.9	1
SRSF protein kinase 1 CHEMBL4375	Ki	5.9	5.9	1258.9	1
Focal adhesion kinase 1 CHEMBL2695	Ki	5.9	5.9	1258.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	5.8	5.8	1584.9	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	Ki	5.8	5.8	1584.9	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	5.7	5.7	1995.3	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.6	5.6	2511.9	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	5.6	5.6	2511.9	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	5.6	5.6	2511.9	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.6	5.6	2511.9	1
Peptidyl-prolyl cis-trans isomerase A CHEMBL1949	Ki	5.52	5.52	3000.0	1
Peptidyl-prolyl cis-trans isomerase D CHEMBL1697657	Ki	5.52	5.52	3000.0	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.5	5.5	3162.3	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	5.5	5.5	3162.3	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.5	5.5	3162.3	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	5.5	5.5	3162.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	Ki	5.5	5.5	3162.3	1
Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896	Ki	5.5	5.5	3162.3	1
MAP kinase-activated protein kinase 3 CHEMBL4670	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.4	5.4	3981.1	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.4	5.4	3981.1	1
Mitogen-activated protein kinase 12 CHEMBL4674	Ki	5.4	5.4	3981.1	1
Casein kinase II subunit alpha CHEMBL3629	Ki	5.4	5.4	3981.1	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.3	5.3	5011.9	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.3	5.3	5011.9	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	5.3	5.3	5011.9	1
MAP kinase-activated protein kinase 2 CHEMBL2208	Ki	5.3	5.3	5011.9	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	5.2	5.2	6309.6	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase PAK 1 CHEMBL4600	Ki	5.1	5.1	7943.3	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	5.1	5.1	7943.3	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.1	5.1	7943.3	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	5.1	5.1	7943.3	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.0	5.0	10000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase SYK	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-activated protein kinase 5	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Misshapen-like kinase 1	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Focal adhesion kinase 1	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
SRSF protein kinase 1	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 3	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase 20	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK3	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Nek4	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Interleukin-1 receptor-associated kinase 1	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-interacting serine/threonine-protein kinase 2	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Peptidyl-prolyl cis-trans isomerase A	Ki	=	3000.0	nM	5.52	Binding affinity to CypA (unknown origin)	27409354
Peptidyl-prolyl cis-trans isomerase D	Ki	=	3000.0	nM	5.52	Binding affinity to CypD (unknown origin)	27409354

Literature References

PubMed	DOI	Target Context	# Activities
27409354	10.1021/acs.jmedchem.6b00411	Peptidyl-prolyl cis-trans isomerase A	1
27409354	10.1021/acs.jmedchem.6b00411	Peptidyl-prolyl cis-trans isomerase D	1

Data from ChEMBL 36 via Core Engine