Compound Detail

CHEMBL461876

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COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL461876
Phase	Preclinical
Structure Type	MOL
InChI Key	WHVFDYQCAMPLMS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

518.5

MW (Da)

3.14

ALogP

HBA

HBD

141.5

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H27FN8O3
MW	518.55
Aromatic Rings	4
Heavy Atoms	38
NP-Likeness	-1.50

Activity Summary

Ki 31 meas. best 8.9

IC50 6 meas. best 9.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	9.0	7.766	1.0	5
ALK tyrosine kinase receptor CHEMBL4247	Ki	8.9	8.9	1.3	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	8.8	8.8	1.6	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	8.8	8.8	1.6	1
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	8.7	8.7	2.0	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	8.6	8.6	2.5	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	8.1	8.1	7.9	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.7	7.7	19.9	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	7.5	7.5	31.6	1
Focal adhesion kinase 1 CHEMBL2695	Ki	7.4	7.4	39.8	1
Death-associated protein kinase 3 CHEMBL2468	Ki	7.0	7.0	100.0	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	6.9	6.9	125.9	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.4	6.4	398.1	1
G protein-coupled receptor kinase 5 CHEMBL5678	Ki	6.3	6.3	501.2	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	6.2	6.2	631.0	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	6.2	6.2	631.0	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.2	6.2	631.0	1
Casein kinase II subunit alpha CHEMBL3629	Ki	6.2	6.2	631.0	1
Protein kinase C gamma type CHEMBL2938	Ki	6.0	6.0	1000.0	1
Casein kinase I isoform alpha CHEMBL2793	Ki	5.9	5.9	1258.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	5.9	5.9	1258.9	1
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	5.8	5.8	1585.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	5.7	5.7	1995.3	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	5.7	5.7	1995.3	1
Activated CDC42 kinase 1 CHEMBL4599	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.7	5.7	1995.3	1
Cyclin-dependent kinase 7 CHEMBL3055	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	5.6	5.6	2511.9	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.4	5.4	3981.1	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	5.2	5.2	6309.6	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	5.0	5.0	10000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	190.0	ng.hr/ml/mg/kg	Rattus norvegicus
CL	48.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	877.45	nM	Rattus norvegicus
F	61.0	%	Rattus norvegicus
T1/2	2.0	hr	-

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Insulin-like growth factor 1 receptor	IC50	=	1.0	nM	9.0	Inhibition of IGF-1R	19071018
Insulin-like growth factor 1 receptor	IC50	=	1.0	nM	9.0	Inhibition of IGF1R	19081716
ALK tyrosine kinase receptor	Ki	=	1.259	nM	8.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fer	Ki	=	1.585	nM	8.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leukocyte tyrosine kinase receptor	Ki	=	1.585	nM	8.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Insulin-like growth factor 1 receptor	Ki	=	1.995	nM	8.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase ROS	Ki	=	2.512	nM	8.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Focal adhesion kinase 1	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Insulin-like growth factor 1 receptor	IC50	=	54.0	nM	7.27	Inhibition of IGF1R phosphorylation by cellular assay	19081716
Insulin-like growth factor 1 receptor	IC50	=	56.0	nM	7.25	Inhibition of phospho IGFR1 by cellular assay	19071018
Death-associated protein kinase 3	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Insulin-like growth factor 1 receptor	IC50	=	487.0	nM	6.31	Inhibition of phospho IGFR1 by cellular assay in presence of 2%HSA	19071018
G protein-coupled receptor kinase 5	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
19071018	10.1016/j.bmcl.2008.11.077	Rattus norvegicus	4
19071018	10.1016/j.bmcl.2008.11.077	Insulin-like growth factor 1 receptor	3
19081716	10.1016/j.bmcl.2008.11.065	Insulin-like growth factor 1 receptor	2
19081716	10.1016/j.bmcl.2008.11.065	No relevant target	1
19071018	10.1016/j.bmcl.2008.11.077	Mitogen-activated protein kinase 8	1

Data from ChEMBL 36 via Core Engine