Compound Detail

CHEMBL91024

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O=C1O/C(=C\Cn2ccc(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL91024
Phase	Preclinical
Structure Type	MOL
InChI Key	PFLGWEJHMUFOSR-ODLFYWEKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

432.4

MW (Da)

2.62

ALogP

HBA

HBD

99.6

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H20N2O6
MW	432.43
Aromatic Rings	3
Heavy Atoms	32
NP-Likeness	0.10

Activity Summary

IC50 18 meas. best 5.75

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HEL CHEMBL613888	IC50	5.75	5.3913	1800.0	8
MOLT-4 CHEMBL614177	IC50	5.32	5.32	4800.0	1
CCRF-CEM CHEMBL382	IC50	4.89	4.89	13000.0	1
L1210 CHEMBL386	IC50	4.89	4.89	12900.0	1
ADMET CHEMBL612558	IC50	4.89	4.89	12900.0	1
FM3A CHEMBL614297	IC50	4.75	4.75	17700.0	1
MCF7 CHEMBL387	IC50	4.7	4.7	20000.0	1
MIA PaCa-2 CHEMBL614725	IC50	4.52	4.52	30000.0	1
HEp-2 CHEMBL614735	IC50	4.4	4.4	40000.0	1
HeLa CHEMBL399	IC50	4.3	4.3	50000.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HEL	IC50	=	1800.0	nM	5.75	The compound was tested for antiviral activity by measuring the concentration re...	10411487
HEL	IC50	=	3000.0	nM	5.52	The compound was tested for antiviral activity by measuring the concentration re...	10411487
HEL	IC50	=	3400.0	nM	5.47	The compound was tested for antiviral activity by measuring the concentration re...	10411487
HEL	IC50	=	3400.0	nM	5.47	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
MOLT-4	IC50	=	4800.0	nM	5.32	The compound was tested for growth inhibitory activity against Molt4/C8 tumor ce...	10411487
HEL	IC50	=	5000.0	nM	5.3	The compound was tested for cytotoxic concentration required to reduce human emb...	10411487
CCRF-CEM	IC50	=	13000.0	nM	4.89	The compound was tested for growth inhibitory activity against CEM/0 tumor cell ...	10411487
ADMET	IC50	=	12900.0	nM	4.89	Cytotoxicity against mouse L1210/0 cells after 48 hrs	17341060
L1210	IC50	=	12900.0	nM	4.89	The compound was tested for growth inhibitory activity against L1210/0 tumor cel...	10411487
FM3A	IC50	=	17700.0	nM	4.75	The compound was tested for growth inhibitory activity against FM3A/0 tumor cell...	10411487
MCF7	IC50	=	20000.0	nM	4.7	The compound was tested for growth inhibitory activity against MCF-7 tumor cell ...	10411487
HEL	IC50	=	20000.0	nM	4.7	Minimum cytotoxic concentration that causes a microscopically detectable alterat...	10411487
MIA PaCa-2	IC50	=	30000.0	nM	4.52	The compound was tested for growth inhibitory activity against MiaPaCa2 tumor ce...	10411487
HEp-2	IC50	=	40000.0	nM	4.4	The compound was tested for growth inhibitory activity against Hep2 tumor cell l...	10411487
HeLa	IC50	=	50000.0	nM	4.3	The compound was tested for growth inhibitory activity against HeLa tumor cell l...	10411487
HeLa	IC50	=	50000.0	nM	4.3	The compound was tested for growth inhibitory activity against normal fibroblast...	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