Compound Detail

CHEMBL1968705

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CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN4CCCC4)ccc3n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1968705
Phase	Preclinical
Structure Type	MOL
InChI Key	HTROFVQKJODSCL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

535.6

MW (Da)

6.13

ALogP

HBA

HBD

108.1

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C31H33N7O2
MW	535.65
Aromatic Rings	5
Heavy Atoms	40
NP-Likeness	-1.90

Activity Summary

Ki 39 meas. best 7.6

IC50 8 meas. best 8.02

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	IC50	8.02	8.02	9.6	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.6	7.6	25.1	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.8	6.8	158.5	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	6.3	6.3	501.2	1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	Ki	6.2	6.2	631.0	1
Protein kinase C theta type CHEMBL3920	Ki	6.2	6.2	631.0	1
Aurora kinase B CHEMBL2185	Ki	6.0	6.0	1000.0	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	6.0	6.0	1000.0	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	6.0	6.0	1000.0	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	5.9	5.9	1258.9	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase 3 CHEMBL4708	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
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	5.8	5.8	1584.9	1
Protein kinase C iota type CHEMBL2598	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	5.7	5.7	1995.3	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.5	5.5	3162.3	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	5.5	5.5	3162.3	1
Protein kinase C delta type CHEMBL2996	Ki	5.5	5.5	3162.3	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	5.5	5.5	3162.3	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	5.5	5.5	3162.3	1
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	Ki	5.5	5.5	3162.3	1
Activin receptor type-1 CHEMBL5903	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	5.4	5.4	3981.1	1
Protein kinase C gamma type CHEMBL2938	Ki	5.4	5.4	3981.1	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	5.3	5.3	5011.9	1
Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896	Ki	5.3	5.3	5011.9	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	5.3	5.3	5011.9	1
Casein kinase II subunit alpha CHEMBL3629	Ki	5.3	5.3	5011.9	1
MAP kinase-activated protein kinase 2 CHEMBL2208	Ki	5.2	5.2	6309.6	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase PAK 1 CHEMBL4600	Ki	5.1	5.1	7943.3	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	5.1	5.1	7943.3	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.1	5.1	7943.3	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	IC50	=	9.6	nM	8.02	Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Ass...	-
Rho-associated 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 1	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Sgk2	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C theta type	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit delta	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk2	Ki	=	1000.0	nM	6.0	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...	-
Serine/threonine-protein kinase MRCK alpha	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 1	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 3	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C iota type	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine