Compound Detail

CHEMBL1996702

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COc1cc(-c2ccc3c(c2)Nc2ccc(C(=O)NCCCN(C)C)cc2NC3=O)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1996702
Phase	Preclinical
Structure Type	MOL
InChI Key	VWACUNWBMWWMPJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

460.5

MW (Da)

4.06

ALogP

HBA

HBD

102.9

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H28N4O4
MW	460.53
Aromatic Rings	3
Heavy Atoms	34
NP-Likeness	-0.52

Activity Summary

Ki 38 meas. best 8.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Activin receptor type-1 CHEMBL5903	Ki	8.5	8.5	3.2	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	8.0	8.0	10.0	1
Death-associated protein kinase 3 CHEMBL2468	Ki	7.2	7.2	63.1	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.1	7.1	79.4	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	7.1	7.1	79.4	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	7.0	7.0	100.0	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	6.8	6.8	158.5	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	6.6	6.6	251.2	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	6.6	6.6	251.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.5	6.5	316.2	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.4	6.4	398.1	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.3	6.3	501.2	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	6.3	6.3	501.2	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	6.2	6.2	631.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	6.2	6.2	631.0	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Ki	6.2	6.2	631.0	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	5.9	5.9	1258.9	1
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.8	5.8	1584.9	1
Activated CDC42 kinase 1 CHEMBL4599	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.8	5.8	1584.9	1
Calcium/calmodulin-dependent protein kinase type II subunit alpha CHEMBL4147	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
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	5.8	5.8	1584.9	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	5.7	5.7	1995.3	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	5.7	5.7	1995.3	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	5.7	5.7	1995.3	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	5.6	5.6	2511.9	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.6	5.6	2511.9	1
Aurora kinase B CHEMBL2185	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.6	5.6	2511.9	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	5.4	5.4	3981.1	1
Focal adhesion kinase 1 CHEMBL2695	Ki	5.3	5.3	5011.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Activin receptor type-1	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk1	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
ALK tyrosine kinase receptor	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leukocyte tyrosine kinase receptor	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 9	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PAK 4	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor alpha	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor TYRO3	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor beta	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine