Compound Detail

CHEMBL5084694

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C[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OCc1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5084694
Phase	Preclinical
Structure Type	MOL
InChI Key	RITOINUTGUCQPS-CNQPRGHSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

528.4

MW (Da)

3.97

ALogP

HBA

HBD

88.4

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
TERT-RPE1 CHEMBL615013	IC50	4.59	4.59	25800.0	1
Unchecked CHEMBL612545	IC50	4.32	4.32	47400.0	1
SH-SY5Y CHEMBL614910	IC50	4.19	4.19	64700.0	1
A549 CHEMBL392	IC50	4.17	4.17	67500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
TERT-RPE1	IC50	=	25800.0	nM	4.59	Cytotoxicity against human RPE-1 cells assessed as inhibition of cell viability ...	38086194
Unchecked	IC50	=	47400.0	nM	4.32	Cytotoxicity against human Kelly cells assessed as inhibition of cell viability ...	38086194
SH-SY5Y	IC50	=	64700.0	nM	4.19	Cytotoxicity against human SH-SY5Y cells assessed as inhibition of cell viabilit...	38086194
A549	IC50	=	67500.0	nM	4.17	Anti-cancer activity against human A549 cells assessed as reduction in cell viab...	34236855

PubMed	DOI	Target Context	# Activities
38086194	10.1016/j.ejmech.2023.116021	Unchecked	3
34236855	10.1021/acs.jmedchem.1c00793	MRC5	1
34236855	10.1021/acs.jmedchem.1c00793	A549	1
34236855	10.1021/acs.jmedchem.1c00793	ADMET	1
38086194	10.1016/j.ejmech.2023.116021	SH-SY5Y	1
38086194	10.1016/j.ejmech.2023.116021	TERT-RPE1	1

Data from ChEMBL 36 via Core Engine