Compound Detail

CHEMBL387971

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COCCOCC#Cc1cc(-c2n[nH]c3c2C(=O)c2cc(CN4CCN(C)CC4)ccc2-3)cs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL387971
Phase	Preclinical
Structure Type	MOL
InChI Key	YACXOXQTGJXYNX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

476.6

MW (Da)

3.11

ALogP

HBA

HBD

70.7

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H28N4O3S
MW	476.60
Aromatic Rings	3
Heavy Atoms	34
NP-Likeness	-0.77

Activity Summary

Ki 23 meas. best 9.3

IC50 4 meas. best 8.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	9.3	9.3	0.5	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.0	7.945	10.0	2
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	7.8	7.8	15.8	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	7.7	7.7	19.9	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	6.9	6.9	125.9	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.6	6.6	251.2	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.4	6.4	398.1	1
NT-3 growth factor receptor CHEMBL5608	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	6.2	6.2	631.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.1	6.1	794.3	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.1	6.1	794.3	1
Aurora kinase B CHEMBL2185	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.7	5.7	1995.3	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.7	5.7	1995.3	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	5.6	5.6	2511.9	1
Aurora kinase A CHEMBL4722	Ki	5.6	5.6	2511.9	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	5.5	5.5	3162.3	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	5.5	5.5	3162.3	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.4	5.4	3981.1	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.3	5.3	5011.9	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.28	5.155	5300.0	2
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.2	5.2	6309.6	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	5.2	5.2	6309.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 1	Ki	=	0.5012	nM	9.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	IC50	=	10.0	nM	8.0	Inhibition of human KDR kinase by HTRF assay	17425296
Vascular endothelial growth factor receptor 2	IC50	=	13.0	nM	7.89	Inhibition of human KDR	17425296
Macrophage colony-stimulating factor 1 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...	-
Vascular endothelial growth factor receptor 3	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NT-3 growth factor receptor	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 1	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Misshapen-like kinase 1	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
BDNF/NT-3 growth factors receptor	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
17425296	10.1021/jm061223o	Vascular endothelial growth factor receptor 2	2
17425296	10.1021/jm061223o	Voltage-gated inwardly rectifying potassium channel KCNH2	2

Data from ChEMBL 36 via Core Engine