Compound Detail

CHEMBL1966842

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COc1ccc(CN(C)C)cc1Nc1nccc(-c2c(-c3cccc(NC(=O)Cc4ccccc4)c3)nc3sccn23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1966842
Phase	Preclinical
Structure Type	MOL
InChI Key	ILUGAYBMBIJXHC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

589.7

MW (Da)

6.51

ALogP

HBA

HBD

96.7

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C33H31N7O2S
MW	589.73
Aromatic Rings	6
Heavy Atoms	43
NP-Likeness	-1.82

Activity Summary

Ki 22 meas. best 7.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	7.6	7.6	25.1	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	7.3	7.3	50.1	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	7.0	7.0	100.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.6	6.6	251.2	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	6.4	6.4	398.1	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	6.3	6.3	501.2	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.3	6.3	501.2	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.2	6.2	631.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	5.9	5.9	1258.9	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.8	5.8	1584.9	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.8	5.8	1584.9	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	5.8	5.8	1584.9	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	5.8	5.8	1584.9	1
Aurora kinase B CHEMBL2185	Ki	5.7	5.7	1995.3	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	5.5	5.5	3162.3	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	5.5	5.5	3162.3	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.5	5.5	3162.3	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.3	5.3	5011.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Insulin-like growth factor 1 receptor	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 3	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 5	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Hepatocyte growth factor receptor	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fyn	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase ROS	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase TAO1	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PAK 4	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine