Compound Detail

CHEMBL1981725

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CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(C(=O)Nc6ccccc6F)c5)nc5ccccn45)n3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1981725
Phase	Preclinical
Structure Type	MOL
InChI Key	CPVBDWFSIXDJER-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

612.7

MW (Da)

6.74

ALogP

HBA

HBD

90.7

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C36H33FN8O
MW	612.71
Aromatic Rings	6
Heavy Atoms	46
NP-Likeness	-2.07

Activity Summary

Ki 67 meas. best 8.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	8.7	8.7	2.0	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	8.7	8.7	2.0	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	Ki	8.6	8.6	2.5	1
Insulin receptor CHEMBL1981	Ki	8.6	8.6	2.5	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	8.5	8.5	3.2	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	8.4	8.4	4.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	8.3	8.3	5.0	1
Epidermal growth factor receptor CHEMBL203	Ki	8.2	8.2	6.3	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	8.2	8.2	6.3	1
Aurora kinase B CHEMBL2185	Ki	8.2	8.2	6.3	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	8.1	8.1	7.9	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	Ki	8.0	8.0	10.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	7.9	7.9	12.6	1
Protein-tyrosine kinase 6 CHEMBL4601	Ki	7.9	7.9	12.6	1
Serine/threonine-protein kinase PAK 1 CHEMBL4600	Ki	7.8	7.8	15.8	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	7.8	7.8	15.8	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	7.7	7.7	19.9	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	7.7	7.7	19.9	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	7.6	7.6	25.1	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	7.6	7.6	25.1	1
Aurora kinase A CHEMBL4722	Ki	7.5	7.5	31.6	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	7.5	7.5	31.6	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	7.4	7.4	39.8	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	7.4	7.4	39.8	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	7.4	7.4	39.8	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	7.2	7.2	63.1	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	7.1	7.1	79.4	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	7.0	7.0	100.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	7.0	7.0	100.0	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	7.0	7.0	100.0	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	6.9	6.9	125.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.9	6.9	125.9	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.9	6.9	125.9	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.9	6.9	125.9	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	6.9	6.9	125.9	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.8	6.8	158.5	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	6.8	6.8	158.5	1
Tyrosine-protein kinase Srms CHEMBL5703	Ki	6.7	6.7	199.5	1
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	6.4	6.4	398.1	1
Cyclin-dependent kinase 19 CHEMBL6002	Ki	6.3	6.3	501.2	1
Casein kinase I isoform delta CHEMBL2828	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	6.1	6.1	794.3	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	6.1	6.1	794.3	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.1	6.1	794.3	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	6.1	6.1	794.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase Lyn	Ki	=	1.995	nM	8.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	1.995	nM	8.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Insulin receptor	Ki	=	2.512	nM	8.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor tyrosine-protein kinase erbB-4	Ki	=	2.512	nM	8.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Epidermal growth factor receptor	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase Src	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor tyrosine-protein kinase erbB-2	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein-tyrosine kinase 6	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Insulin-like growth factor 1 receptor	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PAK 1	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fyn	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 1	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine