Compound Detail

CHEMBL327570

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O=C1O/C(=C\Cn2cc(F)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL327570
Phase	Preclinical
Structure Type	MOL
InChI Key	GOIBLDTYIQCWGA-ODLFYWEKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

450.4

MW (Da)

2.76

ALogP

HBA

HBD

99.6

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H19FN2O6
MW	450.42
Aromatic Rings	3
Heavy Atoms	33
NP-Likeness	-0.11

Activity Summary

IC50 18 meas. best 5.58

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HEL CHEMBL613888	IC50	5.58	5.3375	2600.0	8
FM3A CHEMBL614297	IC50	5.47	5.47	3400.0	1
L1210 CHEMBL386	IC50	5.29	5.29	5100.0	1
ADMET CHEMBL612558	IC50	5.29	5.29	5100.0	1
MOLT-4 CHEMBL614177	IC50	4.96	4.96	10900.0	1
CCRF-CEM CHEMBL382	IC50	4.82	4.82	15100.0	1
HEp-2 CHEMBL614735	IC50	4.7	4.7	20000.0	1
HeLa CHEMBL399	IC50	4.4	4.4	40000.0	2
MIA PaCa-2 CHEMBL614725	IC50	4.4	4.4	40000.0	1
MCF7 CHEMBL387	IC50	4.22	4.22	60000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HEL	IC50	=	2600.0	nM	5.58	The compound was tested for antiviral activity by measuring the concentration re...	10411487
HEL	IC50	=	2700.0	nM	5.57	The compound was tested for antiviral activity by measuring the concentration re...	10411487
FM3A	IC50	=	3400.0	nM	5.47	The compound was tested for growth inhibitory activity against FM3A/0 tumor cell...	10411487
HEL	IC50	=	3500.0	nM	5.46	The compound was tested for antiviral activity by measuring the concentration re...	10411487
HEL	IC50	=	3500.0	nM	5.46	The compound was tested for antiviral activity by measuring the concentration re...	10411487
HEL	IC50	=	3500.0	nM	5.46	The compound was tested for antiviral activity by measuring the concentration re...	10411487
HEL	IC50	=	3800.0	nM	5.42	The compound was tested for antiviral activity by measuring the concentration re...	10411487
L1210	IC50	=	5100.0	nM	5.29	The compound was tested for growth inhibitory activity against L1210/0 tumor cel...	10411487
ADMET	IC50	=	5100.0	nM	5.29	Cytotoxicity against mouse L1210/0 cells after 48 hrs	17341060
HEL	IC50	=	9000.0	nM	5.05	The compound was tested for cytotoxic concentration required to reduce human emb...	10411487
MOLT-4	IC50	=	10900.0	nM	4.96	The compound was tested for growth inhibitory activity against Molt4/C8 tumor ce...	10411487
CCRF-CEM	IC50	=	15100.0	nM	4.82	The compound was tested for growth inhibitory activity against CEM/0 tumor cell ...	10411487
HEp-2	IC50	=	20000.0	nM	4.7	The compound was tested for growth inhibitory activity against Hep2 tumor cell l...	10411487
HEL	IC50	=	20000.0	nM	4.7	Minimum cytotoxic concentration that causes a microscopically detectable alterat...	10411487
MIA PaCa-2	IC50	=	40000.0	nM	4.4	The compound was tested for growth inhibitory activity against MiaPaCa2 tumor ce...	10411487
HeLa	IC50	=	40000.0	nM	4.4	The compound was tested for growth inhibitory activity against HeLa tumor cell l...	10411487
HeLa	IC50	=	40000.0	nM	4.4	The compound was tested for growth inhibitory activity against normal fibroblast...	10411487
MCF7	IC50	=	60000.0	nM	4.22	The compound was tested for growth inhibitory activity against MCF-7 tumor cell ...	10411487

Literature References

PubMed	DOI	Target Context	# Activities
10411487	10.1021/jm991017z	HEL	8
10411487	10.1021/jm991017z	HeLa	2
10411487	10.1021/jm991017z	L1210	1
10411487	10.1021/jm991017z	FM3A	1
10411487	10.1021/jm991017z	MOLT-4	1
10411487	10.1021/jm991017z	CCRF-CEM	1
10411487	10.1021/jm991017z	MIA PaCa-2	1
10411487	10.1021/jm991017z	MCF7	1
10411487	10.1021/jm991017z	HEp-2	1
17341060	10.1021/jm061445m	ADMET	1

Data from ChEMBL 36 via Core Engine