Compound Detail

CHEMBL1991429

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O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCCC4=O)c3)n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1991429
Phase	Preclinical
Structure Type	MOL
InChI Key	NFMGZVPRGVERNN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

585.7

MW (Da)

6.57

ALogP

HBA

HBD

104.5

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C33H27N7O2S
MW	585.69
Aromatic Rings	6
Heavy Atoms	43
NP-Likeness	-1.93

Activity Summary

Ki 57 meas. best 8.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	Ki	8.4	8.4	4.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	8.4	8.4	4.0	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	Ki	8.3	8.3	5.0	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	8.0	8.0	10.0	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	7.9	7.9	12.6	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	7.9	7.9	12.6	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	7.9	7.9	12.6	1
Epidermal growth factor receptor CHEMBL203	Ki	7.8	7.8	15.8	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	7.7	7.7	19.9	1
Aurora kinase B CHEMBL2185	Ki	7.7	7.7	19.9	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	7.7	7.7	19.9	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	7.5	7.5	31.6	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	7.5	7.5	31.6	1
Insulin receptor CHEMBL1981	Ki	7.4	7.4	39.8	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	7.3	7.3	50.1	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	7.3	7.3	50.1	1
Aurora kinase A CHEMBL4722	Ki	7.2	7.2	63.1	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	7.0	7.0	100.0	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	6.9	6.9	125.9	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.9	6.9	125.9	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	6.8	6.8	158.5	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.6	6.6	251.2	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.6	6.6	251.2	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.6	6.6	251.2	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	6.5	6.5	316.2	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	6.3	6.3	501.2	1
MAP kinase-activated protein kinase 5 CHEMBL3094	Ki	6.2	6.2	631.0	1
Casein kinase I isoform delta CHEMBL2828	Ki	6.2	6.2	631.0	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase Srms CHEMBL5703	Ki	6.2	6.2	631.0	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	6.1	6.1	794.3	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	6.1	6.1	794.3	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.1	6.1	794.3	1
Testis-specific serine/threonine-protein kinase 1 CHEMBL6003	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	6.0	6.0	1000.0	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.9	5.9	1258.9	1
cGMP-dependent protein kinase 2 CHEMBL2896	Ki	5.9	5.9	1258.9	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.9	5.9	1258.9	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	5.8	5.8	1584.9	1
Megakaryocyte-associated tyrosine-protein kinase CHEMBL4175	Ki	5.8	5.8	1584.9	1
Tyrosine-protein kinase Fes/Fps CHEMBL5455	Ki	5.8	5.8	1584.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor tyrosine-protein kinase erbB-2	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Insulin-like growth factor 1 receptor	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor tyrosine-protein kinase erbB-4	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 9	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Epidermal growth factor receptor	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Insulin receptor	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ephrin type-A receptor 2	Ki	=	100.0	nM	7.0	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 8	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine