Compound Detail

CHEMBL2007064

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Cc1[nH]c(C=C2C(=O)Nc3ccccc32)c(C)c1CCC(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2007064
Phase	Preclinical
Structure Type	MOL
InChI Key	NHFDRBXTEDBWCZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

310.4

MW (Da)

3.14

ALogP

HBA

HBD

82.2

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C18H18N2O3
MW	310.35
Aromatic Rings	2
Heavy Atoms	23
NP-Likeness	-0.07

Activity Summary

Ki 70 meas. best 7.8

Kd 1 meas. best 7.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aurora kinase A CHEMBL4722	Ki	7.8	7.8	15.8	1
Aurora kinase B CHEMBL2185	Ki	7.7	7.7	19.9	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	7.6	7.6	25.1	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	7.4	7.4	39.8	1
NT-3 growth factor receptor CHEMBL5608	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	7.3	7.3	50.1	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	7.2	7.2	63.1	1
Aurora kinase A CHEMBL4722	Kd	7.1	7.1	78.9	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	7.0	7.0	100.0	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.9	6.9	125.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.8	6.8	158.5	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	6.8	6.8	158.5	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.8	6.8	158.5	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.7	6.7	199.5	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.6	6.6	251.2	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	6.6	6.6	251.2	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	6.5	6.5	316.2	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.5	6.5	316.2	1
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	6.4	6.4	398.1	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	6.3	6.3	501.2	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	6.2	6.2	631.0	1
Insulin receptor CHEMBL1981	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	6.1	6.1	794.3	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.1	6.1	794.3	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	6.1	6.1	794.3	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	6.1	6.1	794.3	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	6.0	6.0	1000.0	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.0	6.0	1000.0	1
SRSF protein kinase 1 CHEMBL4375	Ki	6.0	6.0	1000.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.0	6.0	1000.0	1
Death-associated protein kinase 3 CHEMBL2468	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
Casein kinase I isoform delta CHEMBL2828	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	5.8	5.8	1584.9	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.8	5.8	1584.9	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.8	5.8	1584.9	1
LIM domain kinase 1 CHEMBL3836	Ki	5.8	5.8	1584.9	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.7	5.7	1995.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aurora kinase A	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fer	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NT-3 growth factor receptor	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Kd	=	78.9	nM	7.1	Further kinetic evaluation of compounds supplied by Sanofi against AuroraA withi...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	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...	-
BDNF/NT-3 growth factors receptor	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
ALK tyrosine kinase receptor	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3885741	Aurora kinase A	3

Data from ChEMBL 36 via Core Engine