Compound Detail

CHEMBL1976376

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Nc1ncnc2c1c(-c1ccc(Oc3ccc(CO)cc3)cc1)cn2C1CCOC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1976376
Phase	Preclinical
Structure Type	MOL
InChI Key	SBWCIJOOABLPME-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

402.4

MW (Da)

3.93

ALogP

HBA

HBD

95.4

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H22N4O3
MW	402.45
Aromatic Rings	4
Heavy Atoms	30
NP-Likeness	-0.13

Activity Summary

Ki 19 meas. best 8.9

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	8.9	8.9	1.3	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	8.6	8.6	2.5	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Ki	8.3	8.3	5.0	1
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	Ki	8.2	8.2	6.3	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	7.1	7.1	79.4	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	7.1	7.1	79.4	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	6.6	6.6	251.2	1
Activated CDC42 kinase 1 CHEMBL4599	Ki	6.5	6.5	316.2	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Ki	6.4	6.4	398.1	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.4	6.4	398.1	1
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	6.4	6.4	398.1	1
Aurora kinase B CHEMBL2185	Ki	6.0	6.0	1000.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.0	6.0	1000.0	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	5.9	5.9	1258.9	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	5.7	5.7	1995.3	1
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	Ki	5.6	5.6	2511.9	1
NT-3 growth factor receptor CHEMBL5608	Ki	5.6	5.6	2511.9	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	5.5	5.5	3162.3	1
Activin receptor type-1 CHEMBL5903	Ki	5.4	5.4	3981.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase Fyn	Ki	=	1.259	nM	8.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	2.512	nM	8.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity mitogen-activated protein kinase kinase 1	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity mitogen-activated protein kinase kinase 2	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase BTK	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Activated CDC42 kinase 1	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor beta	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor alpha	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	=	398.11	nM	6.4	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...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leukocyte tyrosine kinase receptor	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
BDNF/NT-3 growth factors receptor	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Inhibitor of nuclear factor kappa-B kinase subunit epsilon	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NT-3 growth factor receptor	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Activin receptor type-1	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine