Compound Detail

CHEMBL2170562

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COc1ccc([C@@]23Oc4cc(C#N)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2170562
Phase	Preclinical
Structure Type	MOL
InChI Key	PYRHQQZNFDRIGQ-IDAMAFBJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

500.6

MW (Da)

2.91

ALogP

HBA

HBD

112.2

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 9.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Eukaryotic initiation factor 4A-I CHEMBL2052028	EC50	9.1	8.28	0.8	2
MDA-MB-231 CHEMBL400	EC50	8.7	8.7	2.0	1

Parameter	Value	Units	Species
AUC	184.0	ng.hr.mL-1	Mus musculus
T1/2	2.0	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Eukaryotic initiation factor 4A-I	EC50	=	0.8	nM	9.1	Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-lu...	23025805
MDA-MB-231	EC50	=	2.0	nM	8.7	Growth inhibition of human MDA-MB-231 cells incubated for 72 hrs by MTS assay	23025805
Eukaryotic initiation factor 4A-I	EC50	=	35.0	nM	7.46	Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-l...	23025805

PubMed	DOI	Target Context	# Activities
23025805	10.1021/jm3011542	Mus musculus	2
23025805	10.1021/jm3011542	Caco-2	2
23025805	10.1021/jm3011542	Eukaryotic initiation factor 4A-I	2
23025805	10.1021/jm3011542	NON-PROTEIN TARGET	1
23025805	10.1021/jm3011542	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine