Compound Detail

CHEMBL48760

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CC(C)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL48760
Phase	Preclinical
Structure Type	MOL
InChI Key	IRQQWCZKCUQNSO-LFIBNONCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

263.3

MW (Da)

4.30

ALogP

HBA

HBD

29.1

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H17NO
MW	263.34
Aromatic Rings	2
Heavy Atoms	20
NP-Likeness	-0.34

Activity Summary

IC50 14 meas. best 5.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-lactamase CHEMBL2026	IC50	5.52	5.268	3000.0	5
Vascular endothelial growth factor receptor 2 CHEMBL3337	IC50	5.28	5.28	5248.1	1
Vascular endothelial growth factor receptor 1 CHEMBL3516	IC50	5.28	5.28	5200.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	5.0	5.0	10000.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	4.77	4.77	16900.0	1
Epidermal growth factor receptor CHEMBL203	IC50	4.73	4.73	18500.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	4.62	4.62	24200.0	1
Chymotrypsin-C CHEMBL2386	IC50	4.52	4.52	30000.0	1
Dihydrofolate reductase CHEMBL2575	IC50	4.52	4.52	30000.0	1
Beta-galactosidase CHEMBL2522	IC50	4.26	4.26	55000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-lactamase	IC50	=	3000.0	nM	5.52	Inhibitory activity against beta-lactamase in the presence of 5 mM KPi concentra...	11931626
Vascular endothelial growth factor receptor 2	IC50	=	5248.07	nM	5.28	Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)	10956210
Vascular endothelial growth factor receptor 1	IC50	=	5200.0	nM	5.28	Concentration required to achieve 50% inhibition of tyrosine phosphorylation on ...	9651163
Beta-lactamase	IC50	=	6000.0	nM	5.22	Inhibitory activity against Amp C beta-Lactamase	13678405
Beta-lactamase	IC50	=	6000.0	nM	5.22	Inhibitory activity against beta-lactamase	11931626
Beta-lactamase	IC50	=	6000.0	nM	5.22	Inhibitory activity against beta-lactamase in the presence of 50 mM KPi concentr...	11931626
Beta-lactamase	IC50	=	7000.0	nM	5.16	Inhibitory activity against beta-lactamase in the presence of 500 mMKPi concentr...	11931626
Insulin-like growth factor 1 receptor	IC50	=	10000.0	nM	5.0	Concentration required to achieve 50% inhibition of tyrosine phosphorylation on ...	9651163
Receptor tyrosine-protein kinase erbB-2	IC50	=	16900.0	nM	4.77	Concentration required to achieve 50% inhibition of tyrosine phosphorylation on ...	9651163
Epidermal growth factor receptor	IC50	=	18500.0	nM	4.73	Concentration required to achieve 50% inhibition of tyrosine phosphorylation on ...	9651163
Platelet-derived growth factor receptor beta	IC50	=	24200.0	nM	4.62	Test concentration required to achieve 50% inhibition of tyrosine phosphorylatio...	9651163
Chymotrypsin-C	IC50	=	30000.0	nM	4.52	Inhibitory activity against chymotrypsinogen	11931626
Dihydrofolate reductase	IC50	=	30000.0	nM	4.52	Inhibitory activity against cloned Dihydrofolate reductase (cDHFR)	11931626
Beta-galactosidase	IC50	=	55000.0	nM	4.26	Inhibition of Beta-galactosidase	11931626

Literature References

PubMed	DOI	Target Context	# Activities
11931626	10.1021/jm010533y	Beta-lactamase	6
13678405	10.1021/jm030266r	Beta-lactamase	3
10956210	10.1021/jm990609e	Vascular endothelial growth factor receptor 2	1
9651163	10.1021/jm980123i	Platelet-derived growth factor receptor beta	1
9651163	10.1021/jm980123i	Vascular endothelial growth factor receptor 1	1
9651163	10.1021/jm980123i	Epidermal growth factor receptor	1
9651163	10.1021/jm980123i	Receptor tyrosine-protein kinase erbB-2	1
9651163	10.1021/jm980123i	Insulin-like growth factor 1 receptor	1
11931626	10.1021/jm010533y	Chymotrypsin-C	1
11931626	10.1021/jm010533y	Dihydrofolate reductase	1
11931626	10.1021/jm010533y	Beta-galactosidase	1
11931626	10.1021/jm010533y	Unchecked	1

Data from ChEMBL 36 via Core Engine