Compound Detail

CHEMBL4067871

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OC[C@H](Nc1cnc(-c2cc(Cl)ccc2O)c(-c2ccc3cnccc3c2)c1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4067871
Phase	Preclinical
Structure Type	MOL
InChI Key	UMBIRSZUCJNBHB-SANMLTNESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

468.0

MW (Da)

6.47

ALogP

HBA

HBD

78.3

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C28H22ClN3O2
MW	467.96
Aromatic Rings	5
Heavy Atoms	34
NP-Likeness	-0.54

Activity Summary

IC50 20 meas. best 10.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	10.4	10.4	0.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	9.1	9.1	0.8	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	9.0	9.0	1.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	9.0	9.0	1.0	1
Epidermal growth factor receptor CHEMBL203	IC50	8.72	8.55	1.9	2
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	8.7	7.65	2.0	2
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	8.37	8.37	4.3	1
Tyrosine-protein kinase Mer CHEMBL5331	IC50	8.36	8.36	4.4	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	IC50	8.3	8.3	5.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	8.19	8.19	6.4	1
Fibroblast growth factor receptor 4 CHEMBL3973	IC50	8.13	8.13	7.4	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	7.79	7.79	16.1	1
Fibroblast growth factor receptor 3 CHEMBL2742	IC50	7.64	7.64	23.0	1
Leukocyte tyrosine kinase receptor CHEMBL5627	IC50	7.34	7.34	45.3	1
ALK tyrosine kinase receptor CHEMBL4247	IC50	7.03	7.03	93.9	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	IC50	6.77	6.77	168.5	1
Hepatocyte growth factor receptor CHEMBL3717	IC50	6.71	6.71	196.1	1
Insulin receptor CHEMBL1981	IC50	6.37	6.37	431.2	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	0.04	nM	10.4	Inhibition of recombinant Ret (unknown origin) using poly (Glu,Tyr) 4:1 as subst...	28714692
Vascular endothelial growth factor receptor 2	IC50	=	0.8	nM	9.1	Inhibition of recombinant KDR (unknown origin) using poly (Glu,Tyr) 4:1 as subst...	28714692
Platelet-derived growth factor receptor beta	IC50	=	1.0	nM	9.0	Inhibition of recombinant PDGFR-beta (unknown origin) using poly (Glu,Tyr) 4:1 a...	28714692
Receptor tyrosine-protein kinase erbB-2	IC50	=	1.0	nM	9.0	Inhibition of recombinant ErbB2 (unknown origin) using poly (Glu,Tyr) 4:1 as sub...	28714692
Epidermal growth factor receptor	IC50	=	1.9	nM	8.72	Inhibition of recombinant EGFR T790M/L858R mutant (unknown origin) using poly (G...	28714692
Fibroblast growth factor receptor 2	IC50	=	2.0	nM	8.7	Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate afte...	28714692
Epidermal growth factor receptor	IC50	=	4.2	nM	8.38	Inhibition of recombinant EGFR (unknown origin) using poly (Glu,Tyr) 4:1 as subs...	28714692
Tyrosine-protein kinase ABL1	IC50	=	4.3	nM	8.37	Inhibition of recombinant ABL (unknown origin) using poly (Glu,Tyr) 4:1 as subst...	28714692
Tyrosine-protein kinase Mer	IC50	=	4.4	nM	8.36	Inhibition of recombinant Mer (unknown origin) using poly (Glu,Tyr) 4:1 as subst...	28714692
Receptor tyrosine-protein kinase erbB-4	IC50	=	5.0	nM	8.3	Inhibition of recombinant ErbB4 (unknown origin) using poly (Glu,Tyr) 4:1 as sub...	28714692
Proto-oncogene tyrosine-protein kinase Src	IC50	=	6.4	nM	8.19	Inhibition of recombinant c-Src (unknown origin) using poly (Glu,Tyr) 4:1 as sub...	28714692
Fibroblast growth factor receptor 4	IC50	=	7.4	nM	8.13	Inhibition of recombinant human FGFR4 using poly (Glu,Tyr) 4:1 as substrate afte...	28714692
Fibroblast growth factor receptor 1	IC50	=	16.1	nM	7.79	Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate afte...	28714692
Fibroblast growth factor receptor 3	IC50	=	23.0	nM	7.64	Inhibition of recombinant human FGFR3 using poly (Glu,Tyr) 4:1 as substrate afte...	28714692
Leukocyte tyrosine kinase receptor	IC50	=	45.3	nM	7.34	Inhibition of recombinant LTK (unknown origin) using poly (Glu,Tyr) 4:1 as subst...	28714692
ALK tyrosine kinase receptor	IC50	=	93.9	nM	7.03	Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr) 4:1 as subst...	28714692
Proto-oncogene tyrosine-protein kinase ROS	IC50	=	168.5	nM	6.77	Inhibition of recombinant ROS1 (unknown origin) using poly (Glu,Tyr) 4:1 as subs...	28714692
Hepatocyte growth factor receptor	IC50	=	196.1	nM	6.71	Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as sub...	28714692
Fibroblast growth factor receptor 2	IC50	=	249.0	nM	6.6	Inhibition of FGFR2 in human SNU16 cells assessed as inhibition of cell prolifer...	28714692
Insulin receptor	IC50	=	431.2	nM	6.37	Inhibition of recombinant IR (unknown origin) using poly (Glu,Tyr) 4:1 as substr...	28714692

Literature References

PubMed	DOI	Target Context	# Activities
28714692	10.1021/acs.jmedchem.7b00076	Epidermal growth factor receptor	2
28714692	10.1021/acs.jmedchem.7b00076	Fibroblast growth factor receptor 2	2
28714692	10.1021/acs.jmedchem.7b00076	Vascular endothelial growth factor receptor 1	1
28714692	10.1021/acs.jmedchem.7b00076	Cyclin-dependent kinase 6	1
28714692	10.1021/acs.jmedchem.7b00076	Proto-oncogene tyrosine-protein kinase ROS	1
28714692	10.1021/acs.jmedchem.7b00076	Leukocyte tyrosine kinase receptor	1
28714692	10.1021/acs.jmedchem.7b00076	ALK tyrosine kinase receptor	1
28714692	10.1021/acs.jmedchem.7b00076	Receptor tyrosine-protein kinase erbB-2	1
28714692	10.1021/acs.jmedchem.7b00076	Tyrosine-protein kinase Mer	1
28714692	10.1021/acs.jmedchem.7b00076	Platelet-derived growth factor receptor beta	1
28714692	10.1021/acs.jmedchem.7b00076	Platelet-derived growth factor receptor alpha	1
28714692	10.1021/acs.jmedchem.7b00076	Insulin-like growth factor 1 receptor	1
28714692	10.1021/acs.jmedchem.7b00076	Insulin receptor	1
28714692	10.1021/acs.jmedchem.7b00076	Proto-oncogene tyrosine-protein kinase Src	1
28714692	10.1021/acs.jmedchem.7b00076	Receptor tyrosine-protein kinase erbB-4	1
28714692	10.1021/acs.jmedchem.7b00076	Tyrosine-protein kinase ABL1	1
28714692	10.1021/acs.jmedchem.7b00076	Proto-oncogene tyrosine-protein kinase receptor Ret	1
28714692	10.1021/acs.jmedchem.7b00076	Vascular endothelial growth factor receptor 2	1
28714692	10.1021/acs.jmedchem.7b00076	Fibroblast growth factor receptor 4	1
28714692	10.1021/acs.jmedchem.7b00076	Fibroblast growth factor receptor 3	1

Data from ChEMBL 36 via Core Engine