Compound Detail

CHEMBL2031893

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COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2031893
Phase	Preclinical
Structure Type	MOL
InChI Key	SBLMCLDRWJNEJK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

528.5

MW (Da)

5.23

ALogP

HBA

HBD

96.6

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C29H25FN4O5
MW	528.54
Aromatic Rings	5
Heavy Atoms	39
NP-Likeness	-1.24

Activity Summary

IC50 37 meas. best 9.0

Ki 5 meas. best 9.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatocyte growth factor receptor CHEMBL3717	Ki	9.0	9.0	1.0	2
Hepatocyte growth factor receptor CHEMBL3717	IC50	9.0	8.4	1.0	6
Macrophage-stimulating protein receptor CHEMBL2689	Ki	9.0	9.0	1.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	8.11	8.11	7.8	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.11	8.0825	7.8	4
Tyrosine-protein kinase BTK CHEMBL5251	IC50	8.0	8.0	10.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	8.0	8.0	10.0	1
Macrophage-stimulating protein receptor CHEMBL2689	IC50	8.0	8.0	10.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	8.0	8.0	10.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	8.0	8.0	10.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	8.0	8.0	10.0	1
Insulin receptor CHEMBL1981	IC50	8.0	8.0	10.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	8.0	8.0	10.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	7.49	7.49	32.1	1
Angiopoietin-1 receptor CHEMBL4128	IC50	7.0	7.0	100.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	7.0	7.0	100.0	1
Aurora kinase A CHEMBL4722	IC50	6.0	6.0	1000.0	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	6.0	6.0	1000.0	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	IC50	6.0	6.0	1000.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	6.0	6.0	1000.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	6.0	6.0	1000.0	1
Aurora kinase B CHEMBL2185	IC50	5.0	5.0	10000.0	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	IC50	5.0	5.0	10000.0	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	IC50	5.0	5.0	10000.0	1
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	5.0	5.0	10000.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	5.0	5.0	10000.0	1
Mitogen-activated protein kinase 3 CHEMBL3385	IC50	4.6	4.6	25000.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	4.6	4.6	25000.0	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	IC50	4.6	4.6	25000.0	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	IC50	4.6	4.6	25000.0	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	IC50	4.0	4.0	100000.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	4.0	4.0	100000.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	4.0	4.0	100000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	136363.32	ng.hr.mL-1	Rattus norvegicus
CL	0.5833	mL.min-1.kg-1	Rattus norvegicus
CL	18.33	mL.min-1.kg-1	Rattus norvegicus
F	94.0	%	Rattus norvegicus
T1/2	4.6	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatocyte growth factor receptor	Ki	=	1.0	nM	9.0	Inhibition of c-Met by HTRF assay	22320327
Hepatocyte growth factor receptor	Ki	=	1.0	nM	9.0	Inhibition of recombinant c-met-mediated gastrin phosphorylation by HTRF assay	22320343
Macrophage-stimulating protein receptor	Ki	=	1.0	nM	9.0	Inhibition of RON by HTRF assay	22320327
Hepatocyte growth factor receptor	IC50	=	1.0	nM	9.0	Inhibition of c-Met (unknown origin)	23628470
Hepatocyte growth factor receptor	IC50	=	1.0	nM	9.0	Inhibition of c-Met (unknown origin)	23644189
Hepatocyte growth factor receptor	IC50	=	1.0	nM	9.0	Inhibition of c-Met (unknown origin)	24996144
Vascular endothelial growth factor receptor 2	IC50	=	7.8	nM	8.11	Inhibition of VEGFR2 (unknown origin)	23644189
Vascular endothelial growth factor receptor 2	Ki	=	7.8	nM	8.11	Inhibition of VEGFR2 by HTRF assay	22320327
Vascular endothelial growth factor receptor 2	IC50	=	7.8	nM	8.11	Inhibition of VEGFR-2 (unknown origin)	23628470
Vascular endothelial growth factor receptor 2	IC50	=	7.8	nM	8.11	Inhibition of VEGFR2 (unknown origin)	24996144
Hepatocyte growth factor receptor	IC50	=	10.0	nM	8.0	Inhibition of c-Met by HTRF assay	22320327
Insulin-like growth factor 1 receptor	IC50	=	10.0	nM	8.0	Inhibition of IGF1R by HTRF assay	22320327
Vascular endothelial growth factor receptor 2	IC50	=	10.0	nM	8.0	Inhibition of VEGFR2 by HTRF assay	22320327
Proto-oncogene tyrosine-protein kinase Src	IC50	=	10.0	nM	8.0	Inhibition of Src	22320327
Macrophage-stimulating protein receptor	IC50	=	10.0	nM	8.0	Inhibition of RON by HTRF assay	22320327
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	10.0	nM	8.0	Inhibition of RET	22320327
Insulin receptor	IC50	=	10.0	nM	8.0	Inhibition of IRK	22320327
Tyrosine-protein kinase BTK	IC50	=	10.0	nM	8.0	Inhibition of BTK	22320327
Tyrosine-protein kinase Lck	IC50	=	10.0	nM	8.0	Inhibition of LCK	22320327
Tyrosine-protein kinase ABL1	IC50	=	10.0	nM	8.0	Inhibition of Abl	22320327

Literature References

PubMed	DOI	Target Context	# Activities
22320343	10.1021/jm201330u	Rattus norvegicus	6
22320343	10.1021/jm201330u	Mus musculus	4
22320327	10.1021/jm201331s	Hepatocyte growth factor receptor	3
22320327	10.1021/jm201331s	Unchecked	2
22320327	10.1021/jm201331s	Insulin-like growth factor 1 receptor	2
22320327	10.1021/jm201331s	Vascular endothelial growth factor receptor 2	2
22320343	10.1021/jm201330u	Hepatocyte growth factor receptor	2
22320327	10.1021/jm201331s	Macrophage-stimulating protein receptor	2
26169763	10.1016/j.bmc.2015.06.026	Vascular endothelial growth factor receptor 2	1
22320327	10.1021/jm201331s	Serine/threonine-protein kinase pim-2	1
22320327	10.1021/jm201331s	RAC-beta serine/threonine-protein kinase	1
22320327	10.1021/jm201331s	Proto-oncogene tyrosine-protein kinase receptor Ret	1
22320327	10.1021/jm201331s	Ribosomal protein S6 kinase beta-1	1
22320327	10.1021/jm201331s	Cyclin-dependent kinase 5/CDK5 activator 1	1
22320327	10.1021/jm201331s	Mitogen-activated protein kinase 3	1
22320327	10.1021/jm201331s	Mitogen-activated protein kinase 9	1
22320327	10.1021/jm201331s	Ribosomal protein S6 kinase alpha-5	1
22320327	10.1021/jm201331s	Mitogen-activated protein kinase 14	1
22320327	10.1021/jm201331s	cAMP-dependent protein kinase catalytic subunit alpha	1
22320343	10.1021/jm201330u	Insulin-like growth factor 1 receptor	1

Data from ChEMBL 36 via Core Engine