Compound Detail

CHEMBL1980995

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CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1980995
Phase	Preclinical
Structure Type	MOL
InChI Key	HKSZLNNOFSGOKW-UHFFFAOYSA-N

124

Targets

133

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

466.5

MW (Da)

4.35

ALogP

HBA

HBD

69.5

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C28H26N4O3
MW	466.54
Aromatic Rings	5
Heavy Atoms	35
NP-Likeness	1.29

Activity Summary

Ki 120 meas. best 9.7

IC50 13 meas. best 9.61

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Calcium/calmodulin-dependent protein kinase kinase 2 CHEMBL5284	Ki	9.7	9.7	0.2	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	IC50	9.61	9.61	0.2	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	9.6	9.6	0.3	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	9.5	9.5	0.3	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	9.5	9.5	0.3	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	9.5	9.5	0.3	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	9.4	9.4	0.4	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	9.4	9.4	0.4	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	9.4	9.4	0.4	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	9.3	9.3	0.5	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	9.3	9.3	0.5	1
NT-3 growth factor receptor CHEMBL5608	IC50	9.28	9.28	0.5	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	9.2	9.2	0.6	1
Serine/threonine-protein kinase SIK2 CHEMBL5699	Ki	9.2	9.2	0.6	1
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	9.1	9.1	0.8	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	9.1	9.1	0.8	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	9.1	9.1	0.8	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	9.1	9.1	0.8	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	9.1	9.1	0.8	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	9.1	9.1	0.8	1
MAP/microtubule affinity-regulating kinase 4 CHEMBL5754	Ki	9.1	9.1	0.8	1
BDNF/NT-3 growth factors receptor CHEMBL4898	IC50	8.93	8.93	1.2	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	8.9	8.9	1.3	1
Serine/threonine-protein kinase TBK1 CHEMBL5408	Ki	8.9	8.9	1.3	1
Activin receptor type-1-like CHEMBL5311	IC50	8.87	8.87	1.4	1
High affinity nerve growth factor receptor CHEMBL2815	IC50	8.85	8.85	1.4	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	8.8	8.8	1.6	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	8.8	8.8	1.6	1
Activated CDC42 kinase 1 CHEMBL4599	Ki	8.8	8.8	1.6	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	8.8	8.8	1.6	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	8.7	8.7	2.0	1
Aurora kinase B CHEMBL2185	Ki	8.7	8.7	2.0	1
Death-associated protein kinase 3 CHEMBL2468	Ki	8.7	8.7	2.0	1
Protein kinase C theta type CHEMBL3920	Ki	8.7	8.7	2.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	8.7	8.7	2.0	1
NT-3 growth factor receptor CHEMBL5608	Ki	8.7	8.7	2.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	8.66	8.66	2.2	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	8.6	8.6	2.5	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	8.6	8.6	2.5	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	8.6	8.6	2.5	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	8.6	8.6	2.5	1
Aurora kinase A CHEMBL4722	Ki	8.6	8.6	2.5	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	8.6	8.6	2.5	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	8.5	8.5	3.2	1
Mitogen-activated protein kinase kinase kinase 10 CHEMBL2873	Ki	8.5	8.5	3.2	1
Protein kinase C gamma type CHEMBL2938	Ki	8.5	8.5	3.2	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	8.5	8.5	3.2	1
Calcium/calmodulin-dependent protein kinase type II subunit alpha CHEMBL4147	Ki	8.5	8.5	3.2	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Ki	8.5	8.5	3.2	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	8.5	8.5	3.2	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Calcium/calmodulin-dependent protein kinase kinase 2	Ki	=	0.1995	nM	9.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase ROS	IC50	=	0.248	nM	9.61	In Vitro Kinase Activity Assay: Compounds to be tested were dissolved in 100% DM...	-
Macrophage-stimulating protein receptor	Ki	=	0.2512	nM	9.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	0.3162	nM	9.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	0.3162	nM	9.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	0.3162	nM	9.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP/microtubule affinity-regulating kinase 3	Ki	=	0.3981	nM	9.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	0.3981	nM	9.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 3	Ki	=	0.3981	nM	9.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase ROS	Ki	=	0.5012	nM	9.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	0.5012	nM	9.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NT-3 growth factor receptor	IC50	=	0.525	nM	9.28	In Vitro Kinase Activity Assay: Compounds to be tested were dissolved in 100% DM...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	0.631	nM	9.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase SIK2	Ki	=	0.631	nM	9.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
BDNF/NT-3 growth factors receptor	Ki	=	0.7943	nM	9.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	0.7943	nM	9.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	0.7943	nM	9.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	Ki	=	0.7943	nM	9.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP/microtubule affinity-regulating kinase 4	Ki	=	0.7943	nM	9.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	0.7943	nM	9.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine