Compound Detail

CHEMBL1090356

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O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1090356
Phase	Preclinical
Structure Type	MOL
InChI Key	BFTPDUXUTFGDLP-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 40 meas. best 8.2

IC50 3 meas. best 7.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase FRK CHEMBL4223	Ki	8.2	8.2	6.3	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	8.0	8.0	10.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	8.0	8.0	10.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.8	7.8	15.8	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	7.8	7.8	15.8	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	7.7	7.7	19.9	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	Ki	7.7	7.7	19.9	1
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	7.6	7.6	25.1	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	7.6	7.6	25.1	1
Epidermal growth factor receptor CHEMBL203	Ki	7.5	7.5	31.6	2
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	7.4	7.4	39.8	1
Insulin receptor CHEMBL1981	Ki	7.4	7.4	39.8	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	7.4	7.4	39.8	2
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	7.3	7.3	50.1	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	7.3	7.3	50.1	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	7.2	7.2	63.1	1
Epidermal growth factor receptor CHEMBL203	IC50	7.2	7.2	63.0	1
Aurora kinase B CHEMBL2185	Ki	7.1	7.1	79.4	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	Ki	7.1	7.1	79.4	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	7.0	7.0	100.0	1
Protein-tyrosine kinase 6 CHEMBL4601	Ki	7.0	7.0	100.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	6.89	6.89	130.0	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	6.5	6.5	316.2	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	6.43	6.43	370.0	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.4	6.4	398.1	1
LIM domain kinase 1 CHEMBL3836	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase Fes/Fps CHEMBL5455	Ki	6.3	6.3	501.2	1
Aurora kinase A CHEMBL4722	Ki	6.2	6.2	631.0	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	6.0	6.0	1000.0	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	5.8	5.8	1584.9	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase PAK 1 CHEMBL4600	Ki	5.4	5.4	3981.1	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	5.4	5.4	3981.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase FRK	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 9	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor tyrosine-protein kinase erbB-4	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Insulin-like growth factor 1 receptor	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Epidermal growth factor receptor	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Epidermal growth factor receptor	Ki	=	31.62	nM	7.5	Inhibition of EGFR	24900482
Tyrosine-protein kinase Lck	Ki	=	39.81	nM	7.4	Inhibition of LCK	24900482
Vascular endothelial growth factor receptor 3	Ki	=	39.81	nM	7.4	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 Lck	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	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	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Epidermal growth factor receptor	IC50	=	63.0	nM	7.2	Inhibition of EGFR L858R mutant by time resolved fluorescence assay	20346655
Aurora kinase B	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
20346655	10.1016/j.bmcl.2010.03.015	Insulin-like growth factor 1 receptor	1
20346655	10.1016/j.bmcl.2010.03.015	Epidermal growth factor receptor	1
20346655	10.1016/j.bmcl.2010.03.015	Receptor tyrosine-protein kinase erbB-2	1
24900482	10.1021/ml300012r	Tyrosine-protein kinase Lck	1
24900482	10.1021/ml300012r	Epidermal growth factor receptor	1

Data from ChEMBL 36 via Core Engine