Compound Detail

CHEMBL4787515

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Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C#Cc1nn(C2CCN(C)CC2)c2ncnc(N)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4787515
Phase	Preclinical
Structure Type	MOL
InChI Key	LQSGDXCDNZWTJN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

533.6

MW (Da)

4.65

ALogP

HBA

HBD

102.0

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C28H26F3N7O
MW	533.56
Aromatic Rings	4
Heavy Atoms	39
NP-Likeness	-1.43

Activity Summary

IC50 27 meas. best 8.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	8.7	7.61	2.0	3
Tyrosine-protein kinase Fyn CHEMBL1841	IC50	8.52	8.52	3.0	1
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	IC50	8.4	8.4	4.0	1
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	8.3	7.8733	5.0	3
Ephrin type-B receptor 2 CHEMBL3290	IC50	8.0	8.0	10.0	1
Ephrin type-B receptor 4 CHEMBL5147	IC50	7.96	7.96	11.0	1
Tyrosine-protein kinase Blk CHEMBL2250	IC50	7.92	7.92	12.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.92	7.92	12.0	2
MDA-MB-231 CHEMBL400	IC50	7.89	7.89	13.0	2
Ephrin type-A receptor 2 CHEMBL2068	IC50	7.75	7.75	18.0	1
Cytoplasmic tyrosine-protein kinase BMX CHEMBL3834	IC50	7.75	7.75	18.0	1
RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906	IC50	7.72	7.72	19.0	2
Discoidin domain-containing receptor 2 CHEMBL5122	IC50	7.13	7.13	74.0	1
MDA-MB-435 CHEMBL614697	IC50	7.1	7.1	80.0	2
Tyrosine-protein kinase BTK CHEMBL5251	IC50	6.9	6.9	127.0	1
Mitogen-activated protein kinase kinase kinase 7 CHEMBL5776	IC50	6.69	6.69	203.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	6.6	6.6	251.0	1
Platelet-derived growth factor receptor alpha CHEMBL2007	IC50	6.4	6.4	396.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	6.22	6.22	600.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proto-oncogene tyrosine-protein kinase Src	IC50	=	2.0	nM	8.7	Kinase Inhibition Assays: The aim of this experiment is to detect the inhibitory...	-
Proto-oncogene tyrosine-protein kinase Src	IC50	=	2.0	nM	8.7	Inhibition of human SRC incubated for 40 mins by scintillation counter analysis	33650861
Tyrosine-protein kinase Fyn	IC50	=	3.0	nM	8.52	Kinase Inhibition Assays: The aim of this experiment is to detect the inhibitory...	-
Epithelial discoidin domain-containing receptor 1	IC50	=	4.0	nM	8.4	Kinase Inhibition Assays: The aim of this experiment is to detect the inhibitory...	-
Serine/threonine-protein kinase B-raf	IC50	=	5.0	nM	8.3	Kinase Inhibition Assays: The aim of this experiment is to detect the inhibitory...	-
Ephrin type-B receptor 2	IC50	=	10.0	nM	8.0	Kinase Inhibition Assays: The aim of this experiment is to detect the inhibitory...	-
Ephrin type-B receptor 4	IC50	=	11.0	nM	7.96	Kinase Inhibition Assays: The aim of this experiment is to detect the inhibitory...	-
Vascular endothelial growth factor receptor 2	IC50	=	12.0	nM	7.92	Inhibition of human VEGFR2 incubated for 40 mins by scintillation counter analys...	33650861
Tyrosine-protein kinase Blk	IC50	=	12.0	nM	7.92	Kinase Inhibition Assays: The aim of this experiment is to detect the inhibitory...	-
Vascular endothelial growth factor receptor 2	IC50	=	12.0	nM	7.92	Kinase Inhibition Assays: The aim of this experiment is to detect the inhibitory...	-
MDA-MB-231	IC50	=	13.0	nM	7.89	Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ...	27739679
MDA-MB-231	IC50	=	13.0	nM	7.89	Anticancer activity against human MDA-MB-231 cells assessed as cell growth inhib...	33650861
Cytoplasmic tyrosine-protein kinase BMX	IC50	=	18.0	nM	7.75	Kinase Inhibition Assays: The aim of this experiment is to detect the inhibitory...	-
Ephrin type-A receptor 2	IC50	=	18.0	nM	7.75	Kinase Inhibition Assays: The aim of this experiment is to detect the inhibitory...	-
RAF proto-oncogene serine/threonine-protein kinase	IC50	=	19.0	nM	7.72	Inhibition of human CRAF incubated for 40 mins by scintillation counter analysis	33650861
RAF proto-oncogene serine/threonine-protein kinase	IC50	=	19.0	nM	7.72	Kinase Inhibition Assays: The aim of this experiment is to detect the inhibitory...	-
Serine/threonine-protein kinase B-raf	IC50	=	22.0	nM	7.66	Inhibition of human BRAF incubated for 40 mins by scintillation counter analysis	33650861
Serine/threonine-protein kinase B-raf	IC50	=	22.0	nM	7.66	Kinase Inhibition Assays: The aim of this experiment is to detect the inhibitory...	-
Discoidin domain-containing receptor 2	IC50	=	74.0	nM	7.13	Kinase Inhibition Assays: The aim of this experiment is to detect the inhibitory...	-
MDA-MB-435	IC50	=	80.0	nM	7.1	Antiproliferative activity against human MDA-MB-435 cells assessed as reduction ...	27739679

Literature References

PubMed	DOI	Target Context	# Activities
27739679	10.1021/acs.jmedchem.6b00943	MDA-MB-231	2
27739679	10.1021/acs.jmedchem.6b00943	ADMET	2
27739679	10.1021/acs.jmedchem.6b00943	MDA-MB-435	1
27739679	10.1021/acs.jmedchem.6b00943	HepG2	1
27739679	10.1021/acs.jmedchem.6b00943	Voltage-gated inwardly rectifying potassium channel KCNH2	1
33650861	10.1021/acs.jmedchem.0c01180	MDA-MB-231	1
33650861	10.1021/acs.jmedchem.0c01180	Proto-oncogene tyrosine-protein kinase Src	1
33650861	10.1021/acs.jmedchem.0c01180	Vascular endothelial growth factor receptor 2	1
33650861	10.1021/acs.jmedchem.0c01180	Serine/threonine-protein kinase B-raf	1
33650861	10.1021/acs.jmedchem.0c01180	RAF proto-oncogene serine/threonine-protein kinase	1
33650861	10.1021/acs.jmedchem.0c01180	MDA-MB-435	1

Data from ChEMBL 36 via Core Engine