Compound Detail

CHEMBL1982924

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COc1cccc(C(=O)Nc2cnc3[nH]cc(-c4ccccc4)c3c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1982924
Phase	Preclinical
Structure Type	MOL
InChI Key	PQNWNVWJXPSZFR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

343.4

MW (Da)

4.49

ALogP

HBA

HBD

67.0

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H17N3O2
MW	343.39
Aromatic Rings	4
Heavy Atoms	26
NP-Likeness	-1.25

Activity Summary

Ki 57 meas. best 7.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NT-3 growth factor receptor CHEMBL5608	Ki	7.7	7.7	19.9	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.9	6.9	125.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.8	6.8	158.5	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.7	6.7	199.5	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase Srms CHEMBL5703	Ki	6.4	6.4	398.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	6.4	6.4	398.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.3	6.3	501.2	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.3	6.3	501.2	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	6.2	6.2	631.0	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.2	6.2	631.0	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	6.1	6.1	794.3	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	6.0	6.0	1000.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.0	6.0	1000.0	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.0	6.0	1000.0	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.9	5.9	1258.9	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	5.9	5.9	1258.9	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	5.9	5.9	1258.9	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.9	5.9	1258.9	1
High affinity nerve growth factor receptor CHEMBL2815	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
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.8	5.8	1584.9	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	5.8	5.8	1584.9	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.7	5.7	1995.3	1
Protein-tyrosine kinase 6 CHEMBL4601	Ki	5.7	5.7	1995.3	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	5.6	5.6	2511.9	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.6	5.6	2511.9	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	5.5	5.5	3162.3	1
Casein kinase II subunit alpha CHEMBL3629	Ki	5.5	5.5	3162.3	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	5.4	5.4	3981.1	1
Aurora kinase B CHEMBL2185	Ki	5.4	5.4	3981.1	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.4	5.4	3981.1	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	5.4	5.4	3981.1	1
Protein kinase C delta type CHEMBL2996	Ki	5.4	5.4	3981.1	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.4	5.4	3981.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	Ki	5.4	5.4	3981.1	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.3	5.3	5011.9	1
SRSF protein kinase 1 CHEMBL4375	Ki	5.3	5.3	5011.9	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.3	5.3	5011.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NT-3 growth factor receptor	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	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 4	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 3	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Srms	Ki	=	398.11	nM	6.4	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...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 3	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit gamma	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Nek4	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor tyrosine-protein kinase erbB-4	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
STE20-like serine/threonine-protein kinase	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-1	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase SYK	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine