Compound Detail

CHEMBL4105329

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Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cc(Cl)ccc3O)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4105329
Phase	Preclinical
Structure Type	MOL
InChI Key	GCDSDVNITVBCDW-VWLOTQADSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

471.0

MW (Da)

6.10

ALogP

HBA

HBD

94.1

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H23ClN4O2
MW	470.96
Aromatic Rings	5
Heavy Atoms	34
NP-Likeness	-0.82

Activity Summary

IC50 19 meas. best 9.15

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	9.15	9.15	0.7	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	9.0	9.0	1.0	1
Epidermal growth factor receptor CHEMBL203	IC50	8.51	8.29	3.1	2
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.43	8.43	3.7	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	8.41	8.41	3.9	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	IC50	8.28	8.28	5.3	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	8.18	8.18	6.6	1
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	8.07	7.84	8.6	2
Tyrosine-protein kinase Mer CHEMBL5331	IC50	7.51	7.51	30.9	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	7.25	7.25	55.8	1
Fibroblast growth factor receptor 4 CHEMBL3973	IC50	7.21	7.21	61.7	1
Fibroblast growth factor receptor 3 CHEMBL2742	IC50	7.14	7.14	73.1	1
Insulin receptor CHEMBL1981	IC50	7.04	7.04	91.6	1
ALK tyrosine kinase receptor CHEMBL4247	IC50	6.64	6.64	231.1	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	IC50	6.56	6.56	272.9	1
Leukocyte tyrosine kinase receptor CHEMBL5627	IC50	6.52	6.52	299.5	1
Mitogen-activated protein kinase 1 CHEMBL4040	IC50	6.02	6.02	960.2	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	=	0.7	nM	9.15	Inhibition of recombinant Ret (unknown origin) using poly (Glu,Tyr) 4:1 as subst...	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	=	3.1	nM	8.51	Inhibition of recombinant EGFR (unknown origin) using poly (Glu,Tyr) 4:1 as subs...	28714692
Vascular endothelial growth factor receptor 2	IC50	=	3.7	nM	8.43	Inhibition of recombinant KDR (unknown origin) using poly (Glu,Tyr) 4:1 as subst...	28714692
Proto-oncogene tyrosine-protein kinase Src	IC50	=	3.9	nM	8.41	Inhibition of recombinant c-Src (unknown origin) using poly (Glu,Tyr) 4:1 as sub...	28714692
Receptor tyrosine-protein kinase erbB-4	IC50	=	5.3	nM	8.28	Inhibition of recombinant ErbB4 (unknown origin) using poly (Glu,Tyr) 4:1 as sub...	28714692
Tyrosine-protein kinase ABL1	IC50	=	6.6	nM	8.18	Inhibition of recombinant ABL (unknown origin) using poly (Glu,Tyr) 4:1 as subst...	28714692
Fibroblast growth factor receptor 2	IC50	=	8.6	nM	8.07	Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate afte...	28714692
Epidermal growth factor receptor	IC50	=	8.6	nM	8.07	Inhibition of recombinant EGFR T790M/L858R mutant (unknown origin) using poly (G...	28714692
Fibroblast growth factor receptor 2	IC50	=	24.8	nM	7.61	Inhibition of FGFR2 in human SNU16 cells assessed as inhibition of cell prolifer...	28714692
Tyrosine-protein kinase Mer	IC50	=	30.9	nM	7.51	Inhibition of recombinant Mer (unknown origin) using poly (Glu,Tyr) 4:1 as subst...	28714692
Fibroblast growth factor receptor 1	IC50	=	55.8	nM	7.25	Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate afte...	28714692
Fibroblast growth factor receptor 4	IC50	=	61.7	nM	7.21	Inhibition of recombinant human FGFR4 using poly (Glu,Tyr) 4:1 as substrate afte...	28714692
Fibroblast growth factor receptor 3	IC50	=	73.1	nM	7.14	Inhibition of recombinant human FGFR3 using poly (Glu,Tyr) 4:1 as substrate afte...	28714692
Insulin receptor	IC50	=	91.6	nM	7.04	Inhibition of recombinant IR (unknown origin) using poly (Glu,Tyr) 4:1 as substr...	28714692
ALK tyrosine kinase receptor	IC50	=	231.1	nM	6.64	Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr) 4:1 as subst...	28714692
Proto-oncogene tyrosine-protein kinase ROS	IC50	=	272.9	nM	6.56	Inhibition of recombinant ROS1 (unknown origin) using poly (Glu,Tyr) 4:1 as subs...	28714692
Leukocyte tyrosine kinase receptor	IC50	=	299.5	nM	6.52	Inhibition of recombinant LTK (unknown origin) using poly (Glu,Tyr) 4:1 as subst...	28714692
Mitogen-activated protein kinase 1	IC50	=	960.2	nM	6.02	Inhibition of Erk2 (unknown origin) by FRET assay	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