Compound Detail

CHEMBL5078603

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C[C@@H](O[C@H]1OC[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	CHEMBL5078603
Phase	Preclinical
Structure Type	MOL
InChI Key	MWDDBJRJRYNNOE-GRMZLNFNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

538.5

MW (Da)

6.40

ALogP

HBA

HBD

46.1

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	4.37	4.37	42900.0	1
SH-SY5Y CHEMBL614910	IC50	4.29	4.29	50900.0	1
A549 CHEMBL392	IC50	4.22	4.22	59500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	42900.0	nM	4.37	Cytotoxicity against human Kelly cells assessed as inhibition of cell viability ...	38086194
SH-SY5Y	IC50	=	50900.0	nM	4.29	Cytotoxicity against human SH-SY5Y cells assessed as inhibition of cell viabilit...	38086194
A549	IC50	=	59500.0	nM	4.22	Anti-cancer activity against human A549 cells assessed as reduction in cell viab...	34236855

PubMed	DOI	Target Context	# Activities
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	Unchecked	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