Compound Detail

CHEMBL2333595

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCCCn1c(-c2ccc(F)cc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2333595
Phase	Preclinical
Structure Type	MOL
InChI Key	ILWOIMOKLTUADE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

369.4

MW (Da)

2.59

ALogP

HBA

HBD

77.1

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H20FN5O2
MW	369.40
Aromatic Rings	4
Heavy Atoms	27
NP-Likeness	-1.67

Activity Summary

IC50 13 meas. best 7.17

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ephrin type-B receptor 4 CHEMBL5147	IC50	7.17	7.0233	68.0	3
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.96	6.96	110.0	1
Tyrosine-protein kinase Yes CHEMBL2073	IC50	6.3	6.3	496.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	6.21	6.21	617.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	5.89	5.89	1282.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.39	5.104	4040.0	5
DU-145 CHEMBL613508	IC50	5.02	5.02	9590.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ephrin type-B receptor 4	IC50	=	68.0	nM	7.17	Inhibition of human myc-tagged full length EphB4 expressed in MEF cells assessed...	23253074
Ephrin type-B receptor 4	IC50	=	91.0	nM	7.04	Inhibition of EphB4 (unknown origin) transfected in CHO cells using Z'-LYTE TYR-...	23253074
Proto-oncogene tyrosine-protein kinase Src	IC50	=	110.0	nM	6.96	Inhibition of Src (unknown origin) using [gamma-33P]ATP after 30 mins by radiome...	23253074
Ephrin type-B receptor 4	IC50	=	139.0	nM	6.86	Inhibition of EphB4 (unknown origin) transfected in CHO cells using [gamma-33P]A...	23253074
Tyrosine-protein kinase Yes	IC50	=	496.0	nM	6.3	Inhibition of Yes1 (unknown origin) using [gamma-33P]ATP after 30 mins by radiom...	23253074
Tyrosine-protein kinase Lck	IC50	=	617.0	nM	6.21	Inhibition of Lck (unknown origin) using [gamma-33P]ATP after 30 mins by radiome...	23253074
Tyrosine-protein kinase ABL1	IC50	=	1282.0	nM	5.89	Inhibition of Abl (unknown origin) using [gamma-33P]ATP after 30 mins by radiome...	23253074
NON-PROTEIN TARGET	IC50	=	4040.0	nM	5.39	Cytotoxicity against human CXF 1103L cells after 4 days by propidium iodide stai...	23253074
NON-PROTEIN TARGET	IC50	=	6020.0	nM	5.22	Cytotoxicity against human LXFA 983L cells after 4 days by propidium iodide stai...	23253074
NON-PROTEIN TARGET	IC50	=	8690.0	nM	5.06	Cytotoxicity against human RXF 393NL cells after 4 days by propidium iodide stai...	23253074
DU-145	IC50	=	9590.0	nM	5.02	Cytotoxicity against human PRXF DU145 cells after 4 days by propidium iodide sta...	23253074
NON-PROTEIN TARGET	IC50	=	9460.0	nM	5.02	Cytotoxicity against human PAXF 1657L cells after 4 days by propidium iodide sta...	23253074
NON-PROTEIN TARGET	IC50	=	14900.0	nM	4.83	Cytotoxicity against human GXF251L cells after 4 days by propidium iodide staini...	23253074

Literature References

PubMed	DOI	Target Context	# Activities
23253074	10.1021/jm301187e	NON-PROTEIN TARGET	5
23253074	10.1021/jm301187e	Ephrin type-B receptor 4	3
23253074	10.1021/jm301187e	DU-145	1
23253074	10.1021/jm301187e	Tyrosine-protein kinase Yes	1
23253074	10.1021/jm301187e	Tyrosine-protein kinase Lck	1
23253074	10.1021/jm301187e	Proto-oncogene tyrosine-protein kinase Src	1
23253074	10.1021/jm301187e	Tyrosine-protein kinase ABL1	1

Data from ChEMBL 36 via Core Engine