Compound Detail

CHEMBL1968791

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Cc1c(-c2cccc(OCc3ccccc3)c2)c2c(N)ncnc2n1C1CC(CN2CCCC2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1968791
Phase	Preclinical
Structure Type	MOL
InChI Key	GQGMUKOYILWOIQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

467.6

MW (Da)

5.61

ALogP

HBA

HBD

69.2

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C29H33N5O
MW	467.62
Aromatic Rings	4
Heavy Atoms	35
NP-Likeness	-0.65

Activity Summary

Ki 51 meas. best 8.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	8.0	8.0	10.0	1
Insulin receptor CHEMBL1981	Ki	7.8	7.8	15.8	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	7.6	7.6	25.1	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	7.2	7.2	63.1	1
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	7.0	7.0	100.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	6.9	6.9	125.9	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	6.9	6.9	125.9	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	6.8	6.8	158.5	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.6	6.6	251.2	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.5	6.5	316.2	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	6.3	6.3	501.2	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	6.3	6.3	501.2	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.3	6.3	501.2	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.3	6.3	501.2	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.3	6.3	501.2	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	6.2	6.2	631.0	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.2	6.2	631.0	1
Protein-tyrosine kinase 6 CHEMBL4601	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	6.1	6.1	794.3	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	6.0	6.0	1000.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.9	5.9	1258.9	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.8	5.8	1584.9	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	5.8	5.8	1584.9	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	5.7	5.7	1995.3	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.7	5.7	1995.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	5.6	5.6	2511.9	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.6	5.6	2511.9	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.6	5.6	2511.9	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	5.5	5.5	3162.3	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.4	5.4	3981.1	1
LIM domain kinase 1 CHEMBL3836	Ki	5.4	5.4	3981.1	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	5.4	5.4	3981.1	1
Protein kinase C delta type CHEMBL2996	Ki	5.4	5.4	3981.1	1
Protein kinase C iota type CHEMBL2598	Ki	5.4	5.4	3981.1	1
Calcium/calmodulin-dependent protein kinase type 1 CHEMBL2493	Ki	5.4	5.4	3981.1	1
Aurora kinase B CHEMBL2185	Ki	5.3	5.3	5011.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.3	5.3	5011.9	1
Casein kinase I isoform alpha CHEMBL2793	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.2	5.2	6309.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-type tyrosine-protein kinase FLT3	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Insulin receptor	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
ALK tyrosine kinase receptor	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Insulin-like growth factor 1 receptor	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	158.49	nM	6.8	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...	-
Vascular endothelial growth factor receptor 2	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase BTK	Ki	=	398.11	nM	6.4	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...	-
Rho-associated protein kinase 1	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-interacting serine/threonine-protein kinase 2	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein-tyrosine kinase 6	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine