Compound Detail

CHEMBL1090360

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1090360
Phase	Preclinical
Structure Type	MOL
InChI Key	XKZQZMSAWVDRSP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

587.7

MW (Da)

6.28

ALogP

HBA

HBD

96.7

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C33H29N7O2S
MW	587.71
Aromatic Rings	6
Heavy Atoms	43
NP-Likeness	-1.99

Activity Summary

Ki 42 meas. best 8.4

IC50 23 meas. best 7.75

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	Ki	8.4	8.4	4.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	8.4	8.4	4.0	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	8.3	8.3	5.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	Ki	8.2	8.2	6.3	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	Ki	8.2	8.2	6.3	1
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	8.0	8.0	10.0	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	IC50	7.75	7.75	18.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	7.7	7.7	19.9	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	7.7	7.7	19.9	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	7.6	7.6	25.1	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	7.6	7.6	25.1	1
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	7.58	7.58	26.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.54	7.54	29.0	1
Tyrosine-protein kinase FRK CHEMBL4223	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
Tyrosine-protein kinase Blk CHEMBL2250	Ki	7.3	7.3	50.1	1
Aurora kinase B CHEMBL2185	Ki	7.3	7.3	50.1	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	7.3	7.3	50.1	1
Epidermal growth factor receptor CHEMBL203	IC50	7.25	6.73	56.0	2
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	7.2	7.2	63.1	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	7.19	7.19	65.0	1
Aurora kinase A CHEMBL4722	IC50	7.19	7.19	65.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	7.15	7.15	71.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	7.14	6.655	73.0	2
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	7.1	7.1	79.4	1
Insulin receptor CHEMBL1981	IC50	7.1	7.1	80.0	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	7.1	7.1	79.4	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	7.0	7.0	100.0	1
Aurora kinase A CHEMBL4722	Ki	7.0	7.0	100.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	7.0	7.0	100.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	6.85	6.7	140.0	2
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	6.6	6.6	251.2	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	IC50	6.51	6.51	310.0	2
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.51	6.51	310.0	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase Blk CHEMBL2250	IC50	6.5	6.5	320.0	1
Ephrin type-A receptor 2 CHEMBL2068	IC50	6.43	6.43	370.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	6.4	6.4	398.1	1
Focal adhesion kinase 1 CHEMBL2695	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase PAK 1 CHEMBL4600	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase PAK 1 CHEMBL4600	IC50	6.28	6.28	531.0	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	6.2	6.2	631.0	1
Casein kinase I isoform delta CHEMBL2828	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase 3 CHEMBL4708	IC50	6.19	6.19	650.0	1
Aurora kinase B CHEMBL2185	IC50	6.18	6.18	660.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase Lyn	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Epidermal growth factor receptor	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor tyrosine-protein kinase erbB-2	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor tyrosine-protein kinase erbB-4	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Insulin-like growth factor 1 receptor	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor tyrosine-protein kinase erbB-4	IC50	=	18.0	nM	7.75	Inhibition of ErRB4	20346655
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 Lck	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 9	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	IC50	=	26.0	nM	7.58	Inhibition of Lyn	20346655
Vascular endothelial growth factor receptor 2	IC50	=	29.0	nM	7.54	Inhibition of KDR	20346655
Tyrosine-protein kinase FRK	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...	-
Tyrosine-protein kinase Blk	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	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...	-
Epidermal growth factor receptor	IC50	=	56.0	nM	7.25	Inhibition of EGFR L858R mutant by time resolved fluorescence assay	20346655

Literature References

PubMed	DOI	Target Context	# Activities
20346655	10.1016/j.bmcl.2010.03.015	Unchecked	5
20346655	10.1016/j.bmcl.2010.03.015	Epidermal growth factor receptor	2
20346655	10.1016/j.bmcl.2010.03.015	Receptor tyrosine-protein kinase erbB-2	2
20346655	10.1016/j.bmcl.2010.03.015	Insulin-like growth factor 1 receptor	2
30108900	10.1039/C7MD00510E	Serine/threonine-protein kinase Nek2	1
20346655	10.1016/j.bmcl.2010.03.015	Receptor tyrosine-protein kinase erbB-4	1
20346655	10.1016/j.bmcl.2010.03.015	Ephrin type-A receptor 2	1
20346655	10.1016/j.bmcl.2010.03.015	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
20346655	10.1016/j.bmcl.2010.03.015	Macrophage colony-stimulating factor 1 receptor	1
20346655	10.1016/j.bmcl.2010.03.015	Mast/stem cell growth factor receptor Kit	1
20346655	10.1016/j.bmcl.2010.03.015	Casein kinase I isoform delta	1
20346655	10.1016/j.bmcl.2010.03.015	Serine/threonine-protein kinase Chk2	1
20346655	10.1016/j.bmcl.2010.03.015	Serine/threonine-protein kinase Chk1	1
20346655	10.1016/j.bmcl.2010.03.015	Cyclin-dependent kinase 5	1
20346655	10.1016/j.bmcl.2010.03.015	Serine/threonine-protein kinase MRCK alpha	1
20346655	10.1016/j.bmcl.2010.03.015	Cyclin-dependent kinase 1	1
20346655	10.1016/j.bmcl.2010.03.015	Tyrosine-protein kinase Blk	1
20346655	10.1016/j.bmcl.2010.03.015	Aurora kinase B	1
20346655	10.1016/j.bmcl.2010.03.015	Aurora kinase A	1
20346655	10.1016/j.bmcl.2010.03.015	RAC-gamma serine/threonine-protein kinase	1

Data from ChEMBL 36 via Core Engine