Compound Detail

CHEMBL5074014

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C[C@@H](O[C@@H]1O[C@H](CO)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5074014
Phase	Preclinical
Structure Type	MOL
InChI Key	YIPZBQYMFIWXKL-NZFADYAPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

568.5

MW (Da)

5.76

ALogP

HBA

HBD

66.4

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.63

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	4.63	4.63	23400.0	1
Unchecked CHEMBL612545	IC50	4.61	4.61	24800.0	1
SH-SY5Y CHEMBL614910	IC50	4.53	4.53	29500.0	1
MRC5 CHEMBL614181	IC50	4.4	4.4	39700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	23400.0	nM	4.63	Anti-cancer activity against human A549 cells assessed as reduction in cell viab...	34236855
Unchecked	IC50	=	24800.0	nM	4.61	Cytotoxicity against human Kelly cells assessed as inhibition of cell viability ...	38086194
SH-SY5Y	IC50	=	29500.0	nM	4.53	Cytotoxicity against human SH-SY5Y cells assessed as inhibition of cell viabilit...	38086194
MRC5	IC50	=	39700.0	nM	4.4	Anti-cancer activity against human MRC5 cells assessed as reduction in cell viab...	34236855

PubMed	DOI	Target Context	# Activities
38086194	10.1016/j.ejmech.2023.116021	Unchecked	2
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