Compound Detail

CHEMBL2002446

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CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOCC5CC5)c4)n[nH]c2-3)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2002446
Phase	Preclinical
Structure Type	MOL
InChI Key	UTQPKPHUIMHAAN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

458.6

MW (Da)

4.23

ALogP

HBA

HBD

44.4

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H30N4OS
MW	458.63
Aromatic Rings	3
Heavy Atoms	33
NP-Likeness	-1.06

Activity Summary

Ki 53 meas. best 9.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	9.4	9.4	0.4	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	8.8	8.8	1.6	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	8.5	8.5	3.2	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	8.1	8.1	7.9	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	8.0	8.0	10.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	7.7	7.7	19.9	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	7.2	7.2	63.1	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	6.8	6.8	158.5	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.8	6.8	158.5	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
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	6.4	6.4	398.1	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.3	6.3	501.2	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	6.3	6.3	501.2	1
cGMP-dependent protein kinase 2 CHEMBL2896	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.2	6.2	631.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.1	6.1	794.3	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	6.1	6.1	794.3	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	6.0	6.0	1000.0	1
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	6.0	6.0	1000.0	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	6.0	6.0	1000.0	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.0	6.0	1000.0	1
Aurora kinase B CHEMBL2185	Ki	5.9	5.9	1258.9	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.9	5.9	1258.9	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.9	5.9	1258.9	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.9	5.9	1258.9	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.9	5.9	1258.9	1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	Ki	5.8	5.8	1584.9	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	5.8	5.8	1584.9	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	5.7	5.7	1995.3	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.6	5.6	2511.9	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.6	5.6	2511.9	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.5	5.5	3162.3	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	5.4	5.4	3981.1	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	5.4	5.4	3981.1	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.3	5.3	5011.9	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	5.2	5.2	6309.6	1
MAP kinase-activated protein kinase 2 CHEMBL2208	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.2	5.2	6309.6	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.2	5.2	6309.6	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.2	5.2	6309.6	1
Protein kinase C delta type CHEMBL2996	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	=	0.3981	nM	9.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	1.585	nM	8.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	158.49	nM	6.8	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...	-
Tyrosine-protein kinase Lyn	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
High affinity nerve growth factor 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 5	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fyn	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 1	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 3	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine