Compound Detail

CHEMBL1165371

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COc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\OCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1165371
Phase	Preclinical
Structure Type	MOL
InChI Key	OXFMTURCMJXJOI-XKKHQZTASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

513.5

MW (Da)

0.02

ALogP

HBA

HBD

171.3

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.3	6.3	500.0	1
HCT-116 CHEMBL394	IC50	6.3	6.3	500.0	1
LXFL 529 CHEMBL614110	IC50	6.3	6.3	500.0	1
MCF7 CHEMBL387	IC50	5.92	5.92	1200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	500.0	nM	6.3	Antiproliferative activity against human LXFL 529L cells after 3 days by sulforh...	20488718
LXFL 529	IC50	=	500.0	nM	6.3	Antiproliferative activity against human LXFL 529 cells assessed as cell growth ...	34161865
HCT-116	IC50	=	500.0	nM	6.3	Antiproliferative activity against human HCT-116 cells assessed as cell growth i...	34161865
MCF7	IC50	=	1200.0	nM	5.92	Antiproliferative activity against human MCF7 cells assessed as cell growth inhi...	34161865

PubMed	DOI	Target Context	# Activities
20488718	10.1016/j.bmc.2010.04.066	NON-PROTEIN TARGET	1
20488718	10.1016/j.bmc.2010.04.066	No relevant target	1
34161865	10.1016/j.ejmech.2021.113652	MCF7	1
34161865	10.1016/j.ejmech.2021.113652	LXFL 529	1
34161865	10.1016/j.ejmech.2021.113652	HCT-116	1

Data from ChEMBL 36 via Core Engine