Compound Detail

CHEMBL1969042

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Oc1ccc(Nc2[nH]nc(-c3ccc(O)cc3)c2-c2ccc(O)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1969042
Phase	Preclinical
Structure Type	MOL
InChI Key	VIJBEUTVNBPGIU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

359.4

MW (Da)

4.60

ALogP

HBA

HBD

101.4

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H17N3O3
MW	359.39
Aromatic Rings	4
Heavy Atoms	27
NP-Likeness	-0.50

Activity Summary

Ki 45 meas. best 7.8

Kd 1 meas. best 4.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	7.8	7.8	15.8	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	7.0	7.0	100.0	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	6.9	6.9	125.9	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.7	6.7	199.5	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.6	6.6	251.2	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	6.6	6.6	251.2	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.5	6.5	316.2	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.5	6.5	316.2	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.4	6.4	398.1	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	6.3	6.3	501.2	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.3	6.3	501.2	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	6.2	6.2	631.0	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.2	6.2	631.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	6.1	6.1	794.3	1
NT-3 growth factor receptor CHEMBL5608	Ki	6.0	6.0	1000.0	1
Eukaryotic elongation factor 2 kinase CHEMBL5026	Ki	6.0	6.0	1000.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	6.0	6.0	1000.0	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.0	6.0	1000.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	5.9	5.9	1258.9	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	5.9	5.9	1258.9	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.9	5.9	1258.9	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.9	5.9	1258.9	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.7	5.7	1995.3	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	5.7	5.7	1995.3	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	5.6	5.6	2511.9	1
Aurora kinase B CHEMBL2185	Ki	5.6	5.6	2511.9	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.5	5.5	3162.3	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	5.5	5.5	3162.3	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.4	5.4	3981.1	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.4	5.4	3981.1	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.3	5.3	5011.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	5.3	5.3	5011.9	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.3	5.3	5011.9	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	5.2	5.2	6309.6	1
LIM domain kinase 1 CHEMBL3836	Ki	5.2	5.2	6309.6	1
Mycocyclosin synthase CHEMBL1681615	Kd	4.82	4.82	15000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ribosomal protein S6 kinase alpha-3	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Sgk2	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
High affinity nerve growth factor receptor	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 1	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NT-3 growth factor receptor	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 3	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Eukaryotic elongation factor 2 kinase	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	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
27002486	10.1021/acs.jmedchem.6b00007	Mycocyclosin synthase	1

Data from ChEMBL 36 via Core Engine